JAZL/ChemGist-CHON huggingface dataset:
Compound: 100910-67-6
SMILES: O=C(O)C1(N)CC(C(=O)O)CC1
InChIKey: YFYNOWXBIBKGHB-UHFFFAOYSA-N
Synonyms: 100910-67-6, 1-Amino-1,3-cyclopentanedicarboxylic acid, RefChem:227474, 1-aminocyclopentane-1,3-dicarboxylic acid, (1R,3S)-ACPD, 39026-63-6, 67684-64-4, (+/-)-1-AMINOCYCLOPENTANE-cis-1,3-DICARBOXYLIC ACID, 1,3-Cyclopentanedicarboxylicacid, 1-amino-, (1R,3R)-, 1S, 3R-ACPD, trans-(1S,3R)-1-Amino-1,3-cyclopentanedicarboxylic acid, SCHEMBL235442, orb1304158, BDBM86212, DTXSID701272273, HMS3266A17, CUA33106, CAS_104766, NSC_104766, LS-13300, DB-017863, DB-126829, L001124, Q4650770
Theoretical properties:
molecular_formula: C7H11NO4
molecular_weight: 173.17 g/mol
exact_mass: 173.06880783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The following is a partial list of minor planets, running from minor-planet number 100001 through 101000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: Imidazolidine
SMILES: N1[C]NCC1
InChIKey: JKQUEGZDRZXJNY-UHFFFAOYSA-N
Synonyms: Imidazolidine, 504-74-5, AEE9PL2D22, DTXSID2073192, CHEBI:33137, RefChem:1087223, DTXCID0040834, MFCD19216513, Imidazolidines, an imidazolidine, 1,3-diazacyclopentane, Imidazole, tetrahydro-, Dihydroimidazol-2-ylidene, UNII-AEE9PL2D22, SCHEMBL3009, SCHEMBL3010, SCHEMBL8857, SCHEMBL26047, 90% in H2O, Imidazolidine, 90% in water, SCHEMBL223818, SCHEMBL334312, SCHEMBL1162563, SCHEMBL1162918, SCHEMBL1663617, SCHEMBL5229706, SCHEMBL6801251, SCHEMBL9629326, AKOS006352062, FI36384, DB-230536, CS-0155210, Q3131185, Q5276431
Theoretical properties:
molecular_formula: C3H8N2
molecular_weight: 72.11 g/mol
exact_mass: 72.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Imidazolidine is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of imidazolidines.
wikipedia: Imidazolidine is a heterocyclic compound (CH2)2(NH)2CH2. The parent imidazolidine is lightly studied, but related compounds substituted on one or both nitrogen centers are more common.  Generally, they are colorless, polar, basic compounds.  Imidazolidines are cyclic 5-membered examples of the general class of aminals.
Compound: 6-nitroquipazine
SMILES: O=[N+]([O-])c1cc2c(nc(N3CCNCC3)cc2)cc1
InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N
Synonyms: 6-nitroquipazine, 77372-73-7, 6-Nitro-2-piperazin-1-yl-quinoline, 6-Nitro,2-(1-piperazinyl)quinoline, Quinoline, 6-nitro-2-(1-piperazinyl)-, DTXSID7044001, DU24565, RefChem:105097, DTXCID5024001, 6-nitro-2-(piperazin-1-yl)quinoline, DU-24565, 6-nitro-2-piperazin-1-ylquinoline, C13H14N4O2, MFCD04115271, CHEMBL41140, 28M0X094BH, Quinoline,6-nitro-2-(1-piperazinyl)-, UNII-28M0X094BH, GGDBEAVVGFNWIA-UHFFFAOYSA-N, Lopac-Q-109, Biomol-NT_000101, Lopac0_001010, SCHEMBL401156, BPBio1_001389, CHEBI:104164, 6-nitro-2-(1-piperazinyl)quinoline, BDBM50063266, MFCD00153868, AKOS009510172, AB19843, CCG-205090, SDCCGSBI-0050983.P002, NCGC00015868-01, NCGC00015868-02, NCGC00015868-03, NCGC00015868-04, NCGC00015868-06, NCGC00162315-01, NCGC00162315-02, PD092963, DB-075299, CS-0136860, Q4641548, BRD-K95821857-001-01-2
Theoretical properties:
molecular_formula: C13H14N4O2
molecular_weight: 258.28 g/mol
exact_mass: 258.11167570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 74 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-nitro-2-(1-piperazinyl)quinoline is a member of quinolines and a nitro compound.
chembl: 6-NITROQUIPAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 6-Nitroquipazine (developmental code name DU-24,565) is a potent and selective serotonin reuptake inhibitor used in scientific research.
6-Nitroquipazine has been found to inhibit melanogenesis in-vitro, suggesting that it can be used for skin whitening.
Compound: Integrasone
SMILES: O=C1O[C@H](CCCCCC)C2=C1[C@@H](O)[C@H]3O[C@H]3[C@@H]2O
InChIKey: OHAVJEXAZZCXML-KDRYVUTISA-N
Synonyms: Integrasone, 689278-00-0, R9G4GU9T62, DTXSID60388376, (1aR,2R,5R,6R,6aS)-5-Hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxyoxireno(f)isobenzofuran-3(1ah)-one, (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one, (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno(2,3-f)(2)benzofuran-3-one, RefChem:905672, DTXCID50339397, (+)-Integrasone, UNII-R9G4GU9T62, Oxireno(f)isobenzofuran-3(1ah)-one, 5-hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxy-, (1aR,2R,5R,6R,6aS)-, Oxireno[f]isobenzofuran-3(1aH)-one, 5-hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxy-, (1aR,2R,5R,6R,6aS)-, CHEMBL513386, orb2813855, SCHEMBL1684116, CHEBI:201085, BDBM50478406, Q6042754, (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-][2]benzouran-3-one, (1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f]isobenzofuran-3-one, (1aR,2R,5R,6R,6aS)-5-Hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydrooxireno[f][2]benzofuran-3(1aH)-one
Theoretical properties:
molecular_formula: C14H20O5
molecular_weight: 268.30 g/mol
exact_mass: 268.13107373 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 79.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Integrasone is a butenolide.
chembl: INTEGRASONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Integrasone is a polyketide natural product, isolated from an unknown fungus, that has been shown to inhibit the HIV-1 integrase enzyme.
Compound: SCHEMBL13848834
SMILES: O=C1OC[C@@]2([C@]1([C@@H]3O[C@@]4(C)[C@@]35CC(O[C@@]25C[C@@H]4O)=O)C)C
InChIKey: RJVZPYYKUUJWSI-YTDOHZAMSA-N
Synonyms: SCHEMBL13848834
Theoretical properties:
molecular_formula: C15H18O6
molecular_weight: 294.30 g/mol
exact_mass: 294.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 82.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Allyl hexanoate
SMILES: O=C(OCC=C)CCCCC
InChIKey: RCSBILYQLVXLJG-UHFFFAOYSA-N
Synonyms: Allyl hexanoate, 123-68-2, Allyl caproate, Hexanoic acid, allyl ester, prop-2-enyl hexanoate, FEMA No. 2032, 3VH84A363D, NSC-20962, DTXSID1047653, RefChem:110871, DTXCID9027653, 204-642-4, Hexanoic acid, 2-propenyl ester, 2-PROPENYL HEXANOATE, 2-Propenyl n-hexanoate, Hexanoic acid, 2-propen-1-yl ester, Allyl n-caproate, prop-2-en-1-yl hexanoate, Allylester kyseliny kapronove, AllOCOPen, Allyl n-hexanoate, MFCD00038339, allylhexanoate, Allyl hexanoate (natural), CCRIS 6549, EINECS 204-642-4, NSC 20962, Allylester kyseliny kapronove [Czech], Hexanoic Acid Allyl Ester, BRN 1761920, Allyl hexylate, UNII-3VH84A363D, AI3-02950, EC 204-642-4, SCHEMBL21086, 4-02-00-00924 (Beilstein Handbook Reference), ALLYL HEXANOATE [FCC], WLN: 5VO2U1, ALLYL HEXANOATE [FHFI], orb3025165, SCHEMBL1619505, SCHEMBL1619506, CHEMBL2229585, FEMA 2032, CHEBI:171771, AAA12368, NSC20962, Allyl hexanoate, analytical standard, LMFA07010747, MSK014068, AKOS015907976, Allyl hexanoate, >=98%, FCC, FG, CS-W014336, AS-75459, DB-062176, A2179, NS00005721, Allyl hexanoate, natural, >=98%, FCC, FG, A50641, F240754, Q3270746, InChI=1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H
Theoretical properties:
molecular_formula: C9H16O2
molecular_weight: 156.22 g/mol
exact_mass: 156.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 185.00 °C. @ 760.00 mm Hg
density: 0.884-0.890
solubility: Insoluble in water and in propylene glycol, soluble in ethanol, fixed and organic oils, and soluble in organic solvents
Descriptions:
pubchem: 2-Propenyl hexanoate is a fatty acid ester.
chembl: ALLYL HEXANOATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Allyl hexanoate is an organic compound with the formula C5H11CO2CH2CH=CH2.  It is a colorless liquid, although commercial samples appear yellowish.  It occurs naturally in pineapples.
Compound: Totarol
SMILES: Oc1c(c2c([C@@]3([C@H](C(CCC3)(C)C)CC2)C)cc1)C(C)C
InChIKey: ZRVDANDJSTYELM-FXAWDEMLSA-N
Synonyms: Totarol, 511-15-9, (+)-Totarol, 67NH2854WW, (+)-8,11,13-totara-trien-13-ol, (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol, DTXSID9047752, NSC-299936, 2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)-, 2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS-trans)-, RefChem:190492, DTXCID4027735, 4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol, (4bS,8aS)-4b,8,8-trimethyl-1-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol, 14-Isopropylpodocarpa-8,11,13-trien-13-ol, UNII-67NH2854WW, (4bS)-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropylphenanthren-2-ol (>90%), (4bS-trans)-4b,5,6,7,8,8a,9,10-Octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-2-phenanthrenol; 14-Isopropylpodocarpa-8,11,13-trien-13-ol, Totarol - 98%, (4bS)-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropylphenanthren-2-ol, MLS002695958, SCHEMBL285501, CHEMBL487602, orb1297185, SCHEMBL31121504, BCBcMAP01_000081, CHEBI:69241, ZRVDANDJSTYELM-FXAWDEMLSA-N, HY-N1136, BDBM50392993, AKOS025296157, EBC-616423, FS-9301, FT65191, LMPR0104070001, NSC 299936, SMP1_000215, NCGC00385162-01, FT159642, SMR001562118, CS-0016424, G78505, 14-(Propan-2-yl)podocarpa-8,11,13-trien-13-ol, Q7828277, PODOCARPA-8,11,13-TRIEN-13-OL, 14-ISOPROPY, (4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol, (4AS,10AS)-7-HYDROXY-8-ISOPROPYL-1,1,4A-TRIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE, (4bS)-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropylphenanthren-2-ol, 60%, (4bS)-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropylphenanthren-2-ol, 98%, (4BS-TRANS)-4B,5,6,7,8,8A,9,10-OCTAHYDRO-4B,8,8-TRIMETHYL-1-(1-ISOPROPYL)-2-PHENANTHRENOL
Theoretical properties:
molecular_formula: C20H30O
molecular_weight: 286.5 g/mol
exact_mass: 286.229665576 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Totarol is a diterpenoid. It has a role as a metabolite.
chembl: TOTAROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Totarol is a naturally produced diterpene that is bioactive. It was first isolated by McDowell and Easterfield from the heartwood of Podocarpus totara, an endemic conifer species found in New Zealand. Podocarpus totara was investigated for unique molecules due to the tree's increased resistance to rotting. Recent studies have confirmed totarol's unique antimicrobial and therapeutic properties. Consequently, totarol is a candidate for a new source of drugs and has been the goal of numerous syntheses.
Compound: HPPH
SMILES: O=C1C=2c3nc(C2C)cc4[nH]c(cc5[nH]c(cc6nc(c3C1)[C@H]([C@@H]6C)CCC(=O)O)c(c5C(OCCCCCC)C)C)c(c4CC)C
InChIKey: ODJVLHDVEGAIAW-USOGPTGWSA-N
Synonyms: HPPH, 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a, DOB7Y3RSX0, 3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid, 3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-, 3-PHORBINEPROPANOIC ACID, 14-ETHYL-9-(1-(HEXYLOXY)ETHYL)-4,8,13,18-TETRAMETHYL-20-OXO-, (3S,4S)-, UNII-DOB7Y3RSX0, CHEMBL500853, CHEMBL5170755, SCHEMBL12722713, SCHEMBL20834922, SCHEMBL29371502, SCHEMBL29734576, DTXSID501028872, HMS6018D06, EX-A2655, MFCD11040935, AKOS040741843, DB15243, 14-Ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid, AC-35598, DA-54084, HY-13722, PD121997, CS-0007752, Q4596815, 2-(1-HEXYLOXYETHYL)-2-DEVINYLPYROPHEOPHORBIDE A, 2-(1-HEXYLOXYETHYL)-2-DEVINYLPYROPHEOPHORBIDE-A, 3-Phorbinepropanoic acid, 14-ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-
Theoretical properties:
molecular_formula: C39H48N4O4
molecular_weight: 636.8 g/mol
exact_mass: 636.36755603 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 47
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a (HPPH) is a photosensitiser chemical that is used in photodynamic therapy.
It is being developed under the brand name Photochlor.
Compound: Motrazepam
SMILES: O=[N+]([O-])c1cc2C(=NCC(N(c2cc1)COC)=O)c3ccccc3
InChIKey: CWCAUFWLFIUQHP-UHFFFAOYSA-N
Synonyms: Motrazepam, 29442-58-8, Motrazepamum, NSC-313451, 36YG4ZMR69, Ro-069098, DTXSID40183649, NSC313451, Ro 06-9098-000, 2,3-Dihydro-1-(methoxymethyl)-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-on, 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-(methoxymethyl)-7-nitro-5-phenyl-, RefChem:159834, DTXCID30106140, Motrazepam [INN], 1-(methoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one, Ro-06-9098, 1,3-Dihydro-1-(methoxymethyl)-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one, Motrazepamum [INN-Latin], UNII-36YG4ZMR69, NSC 313451, CHEMBL146817, SCHEMBL2110471, CWCAUFWLFIUQHP-UHFFFAOYSA-N, BDBM50422188, NS00120864, Ro-06-9098/000, Q15409377, 2H-1, 1,3-dihydro-1-(methoxymethyl)-7-nitro-5-phenyl-, 1,3-dihydro-1-methoxymethyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one, 1-(Methoxymethyl)-7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Theoretical properties:
molecular_formula: C17H15N3O4
molecular_weight: 325.32 g/mol
exact_mass: 325.10625597 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 87.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MOTRAZEPAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Motrazepam (Ro06-9098) is a drug which is a benzodiazepine derivative.
SMILES: O=C(O)[C@H]1C2C=CC3[C@@H]1CC4[C@H]3[C@H]2[C@H]4C/C=C/C=C/c5ccccc5
InChIKey: HBOLNRUBYUUVLM-SASDVCKXSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Ethynol
SMILES: OC#C
InChIKey: QFXZANXYUCUTQH-UHFFFAOYSA-N
Synonyms: Ethynol, Ethynyl alcohol, 32038-79-2, DTXSID90185855, RefChem:139221, DTXCID30108346, 1-Hydroxyethyne, oxyacetylene, SCHEMBL22735, SCHEMBL22736, SCHEMBL838578, SCHEMBL7364162, QFXZANXYUCUTQH-UHFFFAOYSA-N, Q1876754
Theoretical properties:
molecular_formula: C2H2O
molecular_weight: 42.04 g/mol
exact_mass: 42.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethynol (or hydroxyacetylene, ethynyl alcohol) is an alkyne–alcohol (ynol) with the formula C2H2O. It is the much-less-stable tautomer of ethenone.
At low temperature in a solid argon matrix it is possible to tautomerise ethenone to form ethynol.
Compound: Cycloprop-2-ene carboxylic acid
SMILES: O=C(O)C1C=C1
InChIKey: DBWAQSJZNKRLLE-UHFFFAOYSA-N
Synonyms: Cycloprop-2-ene carboxylic acid, 2-Cyclopropene-1-carboxylic acid, 26209-00-7, NN7WE4ADQ8, DTXSID201028873, RefChem:909762, DTXCID601514515, Cycloprop-2-Enecarboxylic Acid, cycloprop-2-ene-1-carboxylic acid, SCHEMBL4104220, SCHEMBL5778621, CHEMBL1213481, DBWAQSJZNKRLLE-UHFFFAOYSA-N, AKOS006375889, Q5198965
Theoretical properties:
molecular_formula: C4H4O2
molecular_weight: 84.07 g/mol
exact_mass: 84.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cycloprop-2-ene carboxylic acid is a toxin found in some mushrooms such as Russula subnigricans.
When ingested, the molecule is known to cause rhabdomyolysis.
In mice, the oral LD50 of this molecule is 2.5 mg/kg and poisoning is indicated by an increase in serum creatine phosphokinase activity. Polymerization via the ene reaction abolishes toxicity.
3-(Cycloprop-2-en-1-oyl)oxazolidinones are a class of ‘unusually stable’ derivatives of cycloprop-2-ene carboxylic acid that have been synthesized by Fox et al. As mentioned by Fox et al, this class of ‘unusually stable’ derivatives are dienophiles when involved in a Diels-Alder reaction.
Compound: Synthalin A
SMILES: N=C(NCCCCCCCCCCNC(=N)N)N
InChIKey: OZZMUVKANAPKGI-UHFFFAOYSA-N
Synonyms: Synthalin A, 111-23-9, CHEBI:84338, 1,10-bis(guanidino)-n-decane, bisG10, bisG-10, RefChem:926391, 1,10-decamethylenediguanide, N,N'''-1,10-Decanediylbis(guanidine), 203-848-1, N,N'''-1,10-Decanediylbisguanidine, 1,1'-decane-1,10-diyldiguanidine, 2-[10-(diaminomethylideneamino)decyl]guanidine, decamethylenediguanidine, Tocris-0635, UNII-ZEA6Y34XYT, decamethylenebis(guanidine), Biomol-NT_000185, 1,10-bis(guanidino)decane, 1,1'-decamethylenediguanidine, BPBio1_001182, 1-(10-guanidinodecyl)guanidine, DTXSID50911935, ALBB-033381, N,N'-Decane-1,10-diyldiguanidine, EINECS 203-848-1, NCGC00024699-01, NCGC00024699-02
Theoretical properties:
molecular_formula: C12H28N6
molecular_weight: 256.39 g/mol
exact_mass: 256.23754492 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 11
heavy_atom_count: 18
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Synthalin A is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hypoglycemic agent, a hepatotoxic agent and a nephrotoxic agent. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.
chebi: A member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions.
chembl: SYNTHALIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Synthalin was an oral anti-diabetic drug. Discovered in 1926 it was marketed in Europe by Schering AG of Berlin as a synthetic drug with insulin-like properties that could be taken orally. However, it was toxic to the liver and kidney and was withdrawn from the market in the early 1940s.
SMILES: O=C(O)/C=C/C=C/c1cc2OCOc2cc1
InChIKey: RHBGITBPARBDPH-ZPUQHVIOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monocarboxylic acid that is (<i>E</i>)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (<em>Piper nigrum</em>).
chembl: PIPERIC ACID  is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Daphnin
SMILES: O=c1oc2c(O)c(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)ccc2cc1
InChIKey: HOIXTKAYCMNVMY-PVOAASPHSA-N
Synonyms: Daphnin, 486-55-5, K4REW3G17G, 7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin, 8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside, CHEBI:17989, DTXSID80197563, 7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one, RefChem:919652, DTXCID40120054, Daphnoside, 8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 8-Hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one, UNII-K4REW3G17G, 7-?(?-?D-?Glucopyranosyloxy)?-?8-?Hydroxy-2H-?1-?Benzopyran-?2-?One, Daphnin (Standard), DAPHNIN [MI], MLS002472875, SCHEMBL127932, orb3132235, CHEMBL1879316, HY-N7252R, 8-Hydroxy-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside, HMS2197N06, 7-(beta-D-Glucopyranosyloxy)-8-hydroxy-2H-1-benzopyran-2-one, HY-N7252, 7-GLUCOSIDO-8-HYDROXYCOUMARIN, AKOS040732922, DAPHNETIN 7-.BETA.-D-GLUCOSIDE, NCGC00160173-01, DA-72558, FD165020, MS-25182, SMR000156204, CS-0110795, C01421, G14363, T10959, 7,8-DIHYDROXYCOUMARIN 7-.BETA.-D-GLUCOSIDE, Q5221745, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-8-hydroxy-, 8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Theoretical properties:
molecular_formula: C15H16O9
molecular_weight: 340.28 g/mol
exact_mass: 340.07943208 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Daphnin is a beta-D-glucoside. It is functionally related to a 7,8-dihydroxycoumarin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Daphnin is a plant toxin with the chemical formula C15H16O9 and is one of the active compounds present in the Eurasian and North African genus Daphne of the Thymelaeaceae, a plant family with a predominantly Southern Hemisphere distribution with concentrations in Australia and tropical Africa.