JAZL/ChemGist-CHON huggingface dataset:
Compound: 5,6-Dihydroxy-1H-indole-2-carboxylic acid
SMILES: O=C(O)c1[nH]c2cc(O)c(cc2c1)O
InChIKey: YFTGOBNOJKXZJC-UHFFFAOYSA-N
Synonyms: 5,6-Dihydroxy-1H-indole-2-carboxylic acid, 4790-08-3, 5,6-dihydroxyindole-2-carboxylic acid, DHI2C, 5,6-Dhica, 5,6-dihydroxy-2-indolylcarboxylic acid, 5,6-Dihydroxy-2-indolecarboxylic acid, S6M6LZR326, DTXSID40197327, CHEBI:2003, RefChem:101185, DTXCID50119818, MFCD02181103, 1H-Indole-2-carboxylic acid, 5,6-dihydroxy-, 5,6-Dihydroxy-2-carboxyindole, CHEMBL267855, 5,6-dihydroxy-1H-indole-2-carboxylicacid, 2-Carboxy-5,6-dihydroxyindole, YFTGOBNOJKXZJC-UHFFFAOYSA-N, Levodopa Related Compound 2, UNII-S6M6LZR326, SCHEMBL49512, orb2802468, GLXC-02878, 5,6-Dihydroxy-2-indolecarboxylate, 5,6-Dihydroxy-2-indolylcarboxylate, BDBM50420376, AKOS006279100, CS-W018944, DS-16518, FD143496, SY114761, NS00126898, C04185, F232126, INDOLE-2-CARBOXYLIC ACID, 5,6-DIHYDROXY-, Q5205021, 5,6-Dihydroxy-1H-indole-2-carboxylic Acid,2-Carboxy-5,6-dihydroxyindole, 5,6-Dihydroxy-2-carboxyindole
Theoretical properties:
molecular_formula: C9H7NO4
molecular_weight: 193.16 g/mol
exact_mass: 193.03750770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 93.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5,6-dihydroxyindole-2-carboxylic acid is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome.
chebi: A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: DHICA (5,6-dihydroxyindole-2-carboxylic acid) is an intermediate in the biosynthesis of melanin. Tautomerization of DHICA forms dopachrome.
Compound: Streptolidine
SMILES: O=C(O)C1N=C(N)NC1C(O)CN
InChIKey: BQSPOPBPQURHDF-UHFFFAOYSA-N
Synonyms: Streptolidine, SCHEMBL29751866, Q7623373, 2-Amino-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
Theoretical properties:
molecular_formula: C6H12N4O3
molecular_weight: 188.18 g/mol
exact_mass: 188.09094026 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Streptolidine is an amino acid isolated from the hydrolyzate of the Streptomyces antibiotics 
streptothricin and streptolin.  Its structure was first elucidated by chemical degradation and later by x-ray crystallography.
Compound: 2-Methyl-6-methylene-2,7-octadien-4-ol
SMILES: OC(C=C(C)C)CC(C=C)=C
InChIKey: NHMKYUHMPXBMFI-UHFFFAOYSA-N
Synonyms: 2-Methyl-6-methylene-2,7-octadien-4-ol, RefChem:475805, 2-Methyl-6-methyleneocta-2,7-dien-4-ol, 14434-41-4, 2-methyl-6-methylideneocta-2,7-dien-4-ol, (+/-)-Ipsdienol, 54809-53-9, 2,7-Octadien-4-ol, 2-methyl-6-methylene-, (S)-, MFCD00127729, ( inverted exclamation markA)-Ipsdienol, (+-)-Ipsdienol, an ipsdienol, (-)-ipsdienol, EINECS 238-408-8, (+-)-2-Methyl-6-methylene-2,7-octadien-4-ol, SCHEMBL854900, 2,7-Octadien-4-ol, 2-methyl-6-methylene-, (+-)-, orb2563846, DTXSID90865781, KCA89497, HY-W613915, BS-48310, FI166780, SY467803, 2-methyl-6-methylene-octa-2,7-dien-4-ol, DB-048852, CS-0697844, NS00054150, E75337, 2-Methyl-6-methylene-2,7-octadien-4-ol (ACI); (+/-)-Ipsdienol; 2-Methyl-6-methylideneocta-2,7-dien-4-ol
Theoretical properties:
molecular_formula: C10H16O
molecular_weight: 152.23 g/mol
exact_mass: 152.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A meroterpenoid that is (4<i>R</i>)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively.
Compound: ALPHA-SELINENE
SMILES: C1(=CCC[C@]2([C@H]1C[C@H](C(=C)C)CC2)C)C
InChIKey: OZQAPQSEYFAMCY-QLFBSQMISA-N
Synonyms: ALPHA-SELINENE, 473-13-2, Eudesma-3,11-diene, a-Selinine, >85%, alpha-Selinine, (2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene, 99ZHA8F274, (3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene, (2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene, (-)-alpha-Selinene, selinene, alpha-celinene, UNII-99ZHA8F274, E-selinene, 7-alpha-selinene, alpha-Selinine, >85%, SELINA-3,11-DIENE, SCHEMBL567659, (-)-.ALPHA.-SELINENE, CHEBI:59961, DTXSID50963792, .ALPHA.-SELINENE, (-)-, Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-(2alpha,4aalpha,8abeta))-, XS174882, C22044, Q7448480, (2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-naphthalene, (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)NAPHTHALENE, NAPHTHALENE, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)-, (2R,4AR,8AR)-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a member of octahydronaphthalenes and a selinene.
chebi: An isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2<i>R</i>,4a<i>R</i>,8a<i>R</i>)-configuration..
wikipedia: 7-epi-α-Selinene synthase (EC 4.2.3.86) is an enzyme with systematic name (2E,6E)-farnesyl-diphosphate diphosphate-lyase (7-epi-α-selinene-forming). This enzyme catalyses the following chemical reaction

(2E,6E)-farnesyl diphosphate 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 7-epi-α-selinene + diphosphate
The recombinant enzyme from Vitis vinifera forms (+)-valencene and (−)-7-epi-α-selinene.
Compound: BETA-SELINENE
SMILES: C1(=C)[C@H]2[C@@](CC[C@H](C2)C(=C)C)(CCC1)C
InChIKey: YOVSPTNQHMDJAG-QLFBSQMISA-N
Synonyms: BETA-SELINENE, (+)-beta-Selinene, 17066-67-0, [4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene, CHEBI:10443, (4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene, DTXSID201020829, (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene eudesma-4(14),11-diene, (4aR-(4aalpha,7alpha,8abeta))-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene, RefChem:917101, CHEBI:49276, DTXCID201766493, (3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene, beta-Eudesmene, .beta.-Selinene, b-Selinene, (~90%), (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene, Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4a.alpha.,7.alpha.,8a.beta.)]-, .beta.-Eudesmene, (4AR,7R,8aS)-4a-methyl-1-methylene-7-(prop-1-en-2-yl)decahydronaphthalene, (+)-.beta.-Selinene, |A-Selinene, C09723, SCHEMBL309336, CHEMBL2287242, YOVSPTNQHMDJAG-QLFBSQMISA-N, 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene-, (4aR-(4a.alpha.,7.alpha.,8a.beta.))-, Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4aalpha,7alpha,8abeta)]-, LMPR0103190014, NS00113988, Q27108640, (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene, (4ar,7r,8as)-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-,[4aR-(4aalpha,7alpha,8abeta)]-naphthalene, naphathalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4aalpha,7alpha,8abeta)]-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-beta-selinene is an optically active form of beta-selinene having (+)-(4aR,7R,8aS)-configuration. It is an enantiomer of a (-)-beta-selinene.
chebi: An optically active form of β-selinene having (+)-(4a<i>R</i>,7<i>R</i>,8a<i>S</i>)-configuration.
chembl: BETA-SELINENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: β-Selinene cyclase (EC 4.2.3.66) is an enzyme with systematic name (2E,6E)-farnesyl-diphosphate diphosphate-lyase (β-selinene-forming). This enzyme catalyses the following chemical reaction

(2E,6E)-farnesyl diphosphate 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 β-selinene + diphosphate
Initial cyclization gives (+)-germacrene A in an enzyme-bound form.
Compound: Selina-4(15),7(11)-diene
SMILES: C1(=C)[C@H]2[C@@](CCC(C2)=C(C)C)(CCC1)C
InChIKey: RMZHSBMIZBMVMN-LSDHHAIUSA-N
Synonyms: Selina-4(15),7(11)-diene, 515-17-3, CHEBI:138051, (4aR,8aS)-4a-methyl-1-methylidene-7-(propan-2-ylidene)decahydronaphthalene, (4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene, Eudesma-4(14),7(11)-diene, (4aR-trans)-Decahydro-4a-methyl-1-methylene-7-(1-methylethylidene)naphthalene, RefChem:182326, RMZHSBMIZBMVMN-LSDHHAIUSA-N, gamma-Selinene, Selina-4(14),7(11)-diene, SCHEMBL192759, (4aR,8aS)-4a-Methyl-1-methylene-7-(propan-2-ylidene)decahydronaphthalene, DTXSID501017542, C21707
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Selina-4(15),7(11)-diene is a bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound. It derives from a hydride of a eudesmane.
chebi: A bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively.
wikipedia: This list contains a list of EC numbers for the fourth group, EC 4, lyases, 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.
SMILES: C1=CC[C@@H](C)[C@H]2[C@]1(CC[C@H](C2)C(C)C)C
InChIKey: LISVWFDKWZILCJ-APIJFGDWSA-N
Theoretical properties:
molecular_formula: C15H26
molecular_weight: 206.37 g/mol
exact_mass: 206.203450829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3-Acetyloxymorphone
SMILES: O=C1[C@@H]2Oc3c(OC(=O)C)ccc4c3[C@]25[C@](O)([C@H](N(C)CC5)C4)CC1
InChIKey: DMGAPZQHWZFIRE-GRGSLBFTSA-N
Synonyms: 3-Acetyloxymorphone, 75660-23-0, 3-O-Acetyloxymorphone, X3XDF6MCD6, SCHEMBL16426493, DTXSID801045312, Q15410157, (5.ALPHA.)-3-(ACETYLOXY)-4,5-EPOXY-14-HYDROXY-17-METHYLMORPHINAN-6-ONE
Theoretical properties:
molecular_formula: C19H21NO5
molecular_weight: 343.4 g/mol
exact_mass: 343.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 76.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Acetyloxymorphone is an opioid analgesic which has never been marketed.  It is an acetyl derivative of oxymorphone and is an intermediate in the synthesis of several related drugs.
Compound: (5alpha)-3,14-Bis(acetyloxy)-4,5-epoxy-17-methylmorphinan-6-one
SMILES: O=C1[C@@H]2Oc3c(OC(=O)C)ccc4c3[C@]25[C@](OC(=O)C)([C@H](N(C)CC5)C4)CC1
InChIKey: OPPSZLCGCWIRIA-MBPVOVBZSA-N
Synonyms: (5alpha)-3,14-Bis(acetyloxy)-4,5-epoxy-17-methylmorphinan-6-one, RefChem:404212, 3,14-Diacetyloxymorphone, 64643-76-1, diacetyloxymorphone, EA7YNB52TR, EINECS 264-989-2, UNII-EA7YNB52TR, (5alpha)-4,5-Epoxy-17-methyl-6-oxomorphinan-3,14-diyl diacetate, Naltrexone Impurity 21, Naltrexone Impurity 6, Oxymorphone 3,14-diacetate, SCHEMBL18286801, DTXSID70983250, 3,14-DIACETYLOXYMORPHONE, (-)-, NS00054576, Q15410160, 17-Methyl-6-oxo-5alpha-4,5-epoxymorphinan-3,14-diyl diacetate, Morphinan-6-one, 3,14-bis(acetyloxy)-4,5-epoxy-17-methyl-, (5alpha)-, (4R,4aS,7aR,12bS)-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diyl diacetate, [(4R,4aS,7aR,12bS)-4a-acetyloxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]acetate
Theoretical properties:
molecular_formula: C21H23NO6
molecular_weight: 385.4 g/mol
exact_mass: 385.15253745 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 82.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O)c1c(O)cccc1/C=C/c2ccc(O)cc2
InChIKey: UWXXIBUTKVUHTR-QPJJXVBHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: HYDRANGEAIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Isocodeine
SMILES: O1c2c(OC)ccc3c2[C@@]45[C@@H]1[C@H](O)C=C[C@H]4[C@H](N(C)CC5)C3
InChIKey: OROGSEYTTFOCAN-KEMUOJQUSA-N
Synonyms: Isocodeine, 509-64-8, XWN5Y2Y8ZQ, DTXSID10858973, NSC-76434, (5alpha,6beta)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol, (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-7-ol, (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, RefChem:149197, DTXCID101474455, 208-101-3, Ardinex, Isocodein, Iso-Codeine, EINECS 208-101-3, NSC 76434, UNII-XWN5Y2Y8ZQ, .ALPHA.-ISOCODEINE, SCHEMBL29390493, (5.alpha.,6.beta.)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol, Morphinan-6.beta.-ol, 7,8-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, Isocodeine 0.1 mg/ml in Methanol, Morphinan-6-beta-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-, FI161208, NS00080708, Q6085506, 3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6beta-ol, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6beta)-
Theoretical properties:
molecular_formula: C18H21NO3
molecular_weight: 299.4 g/mol
exact_mass: 299.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A  morphinane alkaloid found in the opium poppy, <em>Papaver somniferum var. album</em>; has analgesic, anti-tussive and anti-diarrhoeal properties.
wikipedia: Isocodeine is an opioid research chemical related to codeine.  It is an epimer of codeine that can be prepared from codeine via a Mitsunobu reaction.
Dozens of derivatives and analogs of isocodeine and the related compound isomorphine have been produced. One of these, dihydroisocodeine is a pharmaceutical four times stronger than dihydrocodeine and thus six times stronger than codeine which was used more extensively in the past in Continental Europe and other locales.  Other isomers of codeine include allocodeine, pseudocodeine, heterocodeine and substances with intermediate qualities such as pseudoallocodeine and formylallocodeine can be prepared in the laboratory.
Compound: Desocodeine
SMILES: O1c2c(OC)ccc3c2[C@@]45[C@@H]1CCC[C@H]4[C@H](N(C)CC5)C3
InChIKey: ZJWPQUSUXBOTPF-SCGCMHLBSA-N
Synonyms: Desocodeine, 3990-01-0, Dihydrodeoxycodeine, 4H4T7H4YKS, DTXSID70960440, RefChem:1083604, DTXCID201766500, Codeine, 6-deoxydihydro-, (4R,4aR,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline, Deoxydihydrocodeine D, Dihydrodesoxycodeine-D, Desocodeine (1mg/ml in Acetonitrile), (5alpha)-4,5-Epoxy-3-methoxy-17-methyl-morphinan; 6-Deoxydihydrocodeine; Deoxydihydrocodeine D; Dihydrodeoxycodeine, UNII-4H4T7H4YKS, Morphinan, 4,5-alpha-epoxy-3-methoxy-17-methyl-, CODEINE, DEOXYDIHYDRO-, SCHEMBL11631069, Desocodeine (1 mg/ml in Acetonitrile), Q5264858, (5.ALPHA.)-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN
Theoretical properties:
molecular_formula: C18H23NO2
molecular_weight: 285.4 g/mol
exact_mass: 285.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Desocodeine is a potent semi-synthetic opioid which is the penultimate intermediate in the manufacture of desomorphine from codeine. Desocodeine is a potent analgesic, being as potent as morphine. It is partially metabolized into desomorphine, among others, after parenteral and oral administration.
Since 1936, desocodeine has been classified in the US as a Schedule I controlled substance under the Controlled Substances Act, indicating that the FDA has determined that there are no legal medicinal uses for it.
In Canada, desocodeine is classified as a Schedule I drug under the Controlled Drugs and Substances Act.
Compound: UNII-42U0C8VOLO
SMILES: O(c1c(OC)cc(CN(CC)CC)cc1)CC[C@@H]2[C@@]3([C@H]([C@H]4[C@@H](c5c(cc(O)cc5)C[C@H]4C)CC3)CC2)C
InChIKey: OHCPNHFLPCVWRG-MWSJHZLTSA-N
Synonyms: UNII-42U0C8VOLO, 42U0C8VOLO, TAS-108 FREE BASE, orb2815167, SCHEMBL1657319, NS00069678, Q27258573, 19-NORPREGNA-1,3,5(10)-TRIEN-3-OL, 21-(4-((DIETHYLAMINO)METHYL)-2-METHOXYPHENOXY)-7-METHYL-, (7.ALPHA.)-, 21-{4-[(Diethylamino)methyl]-2-methoxyphenoxy}-7alpha-methyl-19-norpregna-1,3,5(10)-trien-3-ol
Theoretical properties:
molecular_formula: C33H47NO3
molecular_weight: 505.7 g/mol
exact_mass: 505.35559436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 37
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: TAS-108, also known as SR-16234, is a drug discovered by Masato Tanabe and under development by SRI International and Taiho Pharmaceutical. It is a steroid hormone that has shown signs of treating and preventing breast cancer, even in patients where tamoxifen has failed.
Compound: TAS-108
SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O.O(c1c(OC)cc(CN(CC)CC)cc1)CC[C@@H]2[C@@]3([C@H]([C@H]4[C@@H](c5c(cc(O)cc5)C[C@H]4C)CC3)CC2)C
InChIKey: VOHOCSJONOJOSD-SCIDSJFVSA-N
Synonyms: TAS-108, TAS-108 citrate, SR 16234, SR16234, 9B29N23K7E, SR-16234, HLX-801, 19-NORPREGNA-1,3,5(10)-TRIEN-3-OL, 21-(4-((DIETHYLAMINO)METHYL)-2-METHOXYPHENOXY)-7-METHYL-, (7.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1) (SALT), DTXSID601117925, (1S,9R,10S,11S,14R,15R)-14-(2-(4-((diethylamino)methyl)-2-methoxyphenoxy)ethyl)-9,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-2(7),3,5-trien-5-ol; 2-hydroxypropane-1,2,3-tricarboxylic acid, (1S,9R,10S,11S,14R,15R)-14-(2-{4-[(diethylamino)methyl]-2-methoxyphenoxy}ethyl)-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-ol; 2-hydroxypropane-1,2,3-tricarboxylic acid, (7)-21-(4-((diethylamino)methyl)-2-methoxyphenoxy)-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-hydroxy-1,2,3-propanetricarboxylate, (7)-21-[4-[(diethylamino)methyl]-2-methoxyphenoxy]-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-hydroxy-1,2,3-propanetricarboxylate, RefChem:891185, DTXCID701549492, SELECTIVE ESTROGEN RECEPTOR MODULATOR TAS-108, 19-NORPREGNA-1,3,5(10)-TRIEN-3-OL, 21-(4-((DIETHYLAMINO)METHYL)-2-METHOXYPHENOXY)-7-METHYL-, (7ALPHA)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1) (SALT), 354808-47-2, 229634-97-3, 229634-98-4, TS 108, UNII-9B29N23K7E, (7alpha)-21-(4-((Diethylamino)methyl)-2-methoxyphenoxy)-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-hydroxy-1,2,3-propanetricarboxylate, (7R,8S,9S,13R,14S,17R)-17-[2-[4-(Diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid, TAS 108, (7?)-21-[4-[(Diethylamino)methyl]-2-methoxyphenoxy]-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-Hydroxy-1,2,3-propanetricarboxylate Salt (1:1), (7R,8S,9S,13R,14S,17R)-17-(2-(4-((Diethylamino)methyl)-2-methoxyphenoxy)ethyl)-7,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol 2-hydroxypropane-1,2,3-tricarboxylate, orb1739784, SCHEMBL2836841, DTXSID30177512, 19-Norpregna-1,3,5(10)-trien-3-ol,21-[4-[(diethylamino)methyl]-2-methoxyphenoxy]-7-methyl-, (7a)-,2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt), DB05966, Q7669355, 2-Hydroxypropane-1,2,3-tricarboxylic acid--21-{4-[(diethylamino)methyl]-2-methoxyphenoxy}-7alpha-methyl-19-norpregna-1,3,5(10)-trien-3-ol (1/1)
Theoretical properties:
molecular_formula: C39H55NO10
molecular_weight: 697.9 g/mol
exact_mass: 697.38259695 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 14
heavy_atom_count: 50
topological_polar_surface_area: 174 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: TAS-108, also known as SR-16234, is a drug discovered by Masato Tanabe and under development by SRI International and Taiho Pharmaceutical. It is a steroid hormone that has shown signs of treating and preventing breast cancer, even in patients where tamoxifen has failed.
Compound: Cyclotetradecane
SMILES: C1CCCCCCCCCCCCC1
InChIKey: KATXJJSCAPBIOB-UHFFFAOYSA-N
Synonyms: Cyclotetradecane, 295-17-0, EINECS 206-038-6, O1MV54BB89, UNII-O1MV54BB89, CHEBI:89715, DTXSID70183697, RefChem:129997, DTXCID10106188, 206-038-6, InChI=1/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H, KATXJJSCAPBIOB-UHFFFAOYSA-N, SCHEMBL161597, SCHEMBL276260, SCHEMBL4356424, SCHEMBL4357370, SCHEMBL4357767, SCHEMBL4359572, SCHEMBL4363344, SCHEMBL6516929, SCHEMBL16694697, SCHEMBL16694707, AKOS006272110, DB-307791, NS00042146, Q7485816
Theoretical properties:
molecular_formula: C14H28
molecular_weight: 196.37 g/mol
exact_mass: 196.219100893 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 56.2 °C
Descriptions:
pubchem: Cyclotetradecane is a cycloalkane that consists of fourteen carbons each bonded with two hydrogens. It has a role as a plant metabolite and a human metabolite.
chebi: A cycloalkane that consists of fourteen carbons each bonded with two hydrogens.
wikipedia: Cyclotetradecane is an organic compound with the chemical formula (CH2)14. It is a simple fourteen-membered hydrocarbon.
It is known for having low strain energy.