JAZL/ChemGist-CHON huggingface dataset:
Compound: 20656-23-9
SMILES: C12C3C4C1C4C5C2C35
InChIKey: YIJMEXRVJPVGIY-UHFFFAOYSA-N
Synonyms: 20656-23-9, Pentacyclo[3.3.0.02,4.03,7.06,8]octane, Pentacyclo(3.3.0.02,4.03,7.06,8)octane, RefChem:171327, Cuneane, SCHEMBL23295961, DTXSID20942857, pentacyclo [3.3.0.02,4.03,7.06,8]octane, Q2191837, Pentacyclo[3.3.0.0~2,4~.0~3,7~.0~6,8~]octane
Theoretical properties:
molecular_formula: C8H8
molecular_weight: 104.15 g/mol
exact_mass: 104.062600255 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:
wikipedia: Cuneane (from Latin  cuneus 'wedge') is a saturated hydrocarbon with the formula C8H8 and a 3D structure resembling a wedge, hence the name. Cuneane may be produced from cubane by metal-ion-catalyzed σ-bond rearrangement. Similar reactions are known for homocubane (C9H10) and bishomocubane (C10H12).
Compound: GDGT0
SMILES: O1C(COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC(COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CC1)C)C)C)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO
InChIKey: VMHUDYKDOMRJOK-UHFFFAOYSA-N
Synonyms: GDGT0, [38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol, (38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl)methanol, RefChem:142771, SCHEMBL3773384, CHEBI:200628, (7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-Hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontane-2,38-diyl)dimethanol
Theoretical properties:
molecular_formula: C86H172O6
molecular_weight: 1302.3 g/mol
exact_mass: 1301.31539320 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 92
topological_polar_surface_area: 77.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: GDGT0 is an ether.
Compound: 12-Crown-4
SMILES: O1CCOCCOCCOCC1
InChIKey: XQQZRZQVBFHBHL-UHFFFAOYSA-N
Synonyms: 12-Crown-4, 294-93-9, 1,4,7,10-TETRAOXACYCLODODECANE, EOCT, Ethylene oxide cyclic tetramer, K6069P2C2A, DTXSID6059780, CHEBI:32399, RefChem:73006, DTXCID2037978, 206-036-5, 12-Crown-4 ether, 12-crown-4-ether, 12-Crown 4-Ether, MFCD00005103, CCRIS 157, 12-Crown-4-ether12C4Ethylene oxide cyclic tetramer, EINECS 206-036-5, BRN 1363064, UNII-K6069P2C2A, 5-19-11-00334 (Beilstein Handbook Reference), SCHEMBL236725, orb1705991, SCHEMBL8314276, CHEMBL4566196, 3,6,9,12-tetraoxacyclododecan, XQQZRZQVBFHBHL-UHFFFAOYSA-, 1,4,7,10tetraoxa-Cyclododecane, 1,4,7,10-tetraoxacyclo-dodecane, SBB059624, AKOS015907759, LS-13523, SY048391, NS00028718, ST50308342, D89315, Q4261972, InChI=1/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2, 12-Crown-4, Cyclic tetramer of ethylene oxide which is specific for the lithium cation., 98%
Theoretical properties:
molecular_formula: C8H16O4
molecular_weight: 176.21 g/mol
exact_mass: 176.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 12-crown-4 is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a saturated organic heteromonocyclic parent and a crown ether.
chebi: A crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 12-Crown-4, also called 1,4,7,10-tetraoxacyclododecane and lithium ionophore V, is a crown ether with the formula C8H16O4. It is a cyclic tetramer of ethylene oxide which is specific for the lithium cation.
Compound: 15-Crown-5
SMILES: O1CCOCCOCCOCCOCC1
InChIKey: VFTFKUDGYRBSAL-UHFFFAOYSA-N
Synonyms: 15-Crown-5, 33100-27-5, 1,4,7,10,13-PENTAOXACYCLOPENTADECANE, DTXSID7067746, 7G6K9SB27Y, CHEBI:32401, RefChem:78755, DTXCID9038634, 251-379-6, 15-Crown-5 ether, 15-Crown 5-Ether, MFCD00005110, 1,4,10,13-Pentaoxacyclopentadecane, CCRIS 3586, EINECS 251-379-6, BRN 1618144, 15-crown 5, [15]crown-5, SCHEMBL78595, 5-19-12-00252 (Beilstein Handbook Reference), 15-Crown-5, 98%, CHEMBL156289, orb2942442, SCHEMBL8314590, BBL011088, SBB057556, STK802309, AKOS005622525, CS-W007451, HY-W007451, 1,4,7,10,13-pentaoxa-cyclopentadecane, 15C5, ST023794, SY009952, 15-Crown-5, purum, >=98.0% (GC), NS00014941, 1, 4, 7, 10, 13-pentaoxacyclopentadecane, 15-Crown-5, Vetec(TM) reagent grade, 98%, EN300-6743610, F226689, Q4550134, 10CAF7BC-91EC-44DF-A9EB-501EA2C83E15, 1,4,7,10,13-Pentaoxacyclopentadecane; 15-Crown-5 Ether; 15C5; Crown Ether O 15, EYO
Theoretical properties:
molecular_formula: C10H20O5
molecular_weight: 220.26 g/mol
exact_mass: 220.13107373 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00144 [mmHg]
Descriptions:
pubchem: 15-crown-5 is a saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is a saturated organic heteromonocyclic parent and a crown ether.
chebi: A saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 15-Crown-5 is a crown ether with the formula (C2H4O)5.  It is a cyclic pentamer of ethylene oxide that forms a complex with various cations, including sodium (Na+) and potassium (K+); however, it is complementary to Na+ and thus has a higher selectivity for Na+ ions.
Compound: Amdoxovir
SMILES: O1[C@@H](n2c3nc(nc(c3nc2)N)N)CO[C@H]1CO
InChIKey: RLAHNGKRJJEIJL-RFZPGFLSSA-N
Synonyms: Amdoxovir, DAPD, 145514-04-1, (-)-DAPD, 2,6-Diaminopurine dioxolane, beta-D-2,6-Diaminopurine-dioxolane, 54I81H0M9C, 1,3-Dioxolane-2-methanol, 4-(2,6-diamino-9H-purin-9-yl)-, (2R,4R)-, amdoxovirum, 4-(2,6-diamino-9H-purin-9-yl)-1,3,-dioxolane-2-methanol, RefChem:556927, 9-(beta-D-1,3-dioxolan-4-yl)2,6-diaminopurine, [(2R,4R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol, (2R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolane-2-methanol, (2R-cis)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolane-2-methanol, DAPD cpd, Amdoxovir [USAN], (-)-(2R,4R)-2-Amino-(2-(hydroxymethyl)-1,3-dioxolan-4-yl)adenine, ((2R,4R)-4-(2,6-diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl)methanol, [(2R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol, Amdoxovir [USAN:INN], UNII-54I81H0M9C, (-)-(2R,4R)-2-Amino-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]adenine, Amdoxovir [WHO-DD], AMDOXOVIR [INN], Amdoxovir (USAN/INN), SCHEMBL141228, CHEMBL458876, orb1701210, SCHEMBL29358970, RLAHNGKRJJEIJL-RFZPGFLSSA-N, ((-))-DAPD, DTXSID801027435, 1,3-Dioxolane-2-methanol, 4-(2,6-diamino-9H-purin-9-yl)-, (2R-cis)-, AKOS027326607, DB06619, DB-222758, HY-106155, (-)-.beta.-D-2,6-Diaminopurine dioxolane, NS00069575, D02890, Q460478, (2R,4R)-[4-(2,6-diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol, 153611-19-9
Theoretical properties:
molecular_formula: C9H12N6O3
molecular_weight: 252.23 g/mol
exact_mass: 252.09708827 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMDOXOVIR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amdoxovir is a pharmaceutical drug that has undergone research for the treatment of HIV/AIDS. It acts as a nucleoside reverse transcriptase inhibitor (NRTI). The drug was discovered by Raymond F. Schinazi (Emory University) and C.K. Chu (University of Georgia) and developed by RFS Pharma.
Amdoxovir was in advanced Phase II clinical trials around 2010. In 2013, a Phase II trial was terminated and another was withdrawn before it started. No further studies appear to have been done.
SMILES: O=C(O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChIKey: GWHCXVQVJPWHRF-KTKRTIGZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tetracosenoic acid having a <i>cis</i>-double bond at position 15.
chembl: NERVONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1-Methylcyclopropene
SMILES: C1(=CC1)C
InChIKey: SHDPRTQPPWIEJG-UHFFFAOYSA-N
Synonyms: 1-Methylcyclopropene, 3100-04-7, SmartFresh, EthylBloc, 1-MCP, Cyclopropene, 1-methyl-, J6UJO23JGU, INVINSA, DTXSID2035643, CHEBI:132592, MCP cpd, RefChem:76382, DTXCID0015643, 1-methylcycloprop-1-ene, 1-methylecyclopropene, UNII-J6UJO23JGU, SCHEMBL8758, SCHEMBL75096, SCHEMBL246873, SCHEMBL895220, orb2646283, SCHEMBL2791127, SCHEMBL2911393, HSDB 7517, 1-METHYLCYCLOPROPENE [MI], AKOS015917408, EPA Pesticide Chemical Code 224459, 29663-07-8, DB-000435, HY-148295, CS-0618384, NS00005370, H55360, Q161651, InChI=1/C4H6/c1-4-2-3-4/h2H,3H2,1H
Theoretical properties:
molecular_formula: C4H6
molecular_weight: 54.09 g/mol
exact_mass: 54.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Gas
color: Gas
Descriptions:
pubchem: 1-methylcyclopropene is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a cycloalkene and a member of cyclopropenes.
chebi: A member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit.
wikipedia: The compound 1-methylcyclopropene, also known as 1-MCP, is a cyclo­propene derivative used as a synthetic plant growth regulator. It is structurally related to the natural plant hormone ethylene and it is used commercially to slow down the ripening of fruit and to help maintain the freshness of cut flowers.
SMILES: O=C1C[C@@H]2O[C@@H]3[C@@H]4O[C@@]5(O[C@@H]6[C@@H]([C@H]4O[C@@H]6C5)O[C@@H]3CC2)CCC[C@H]7CC([C@H](CC[C@@H]8O[C@H](C[C@H]9[C@H](C1)[C@@H](OC)[C@@H](C[C@H](O)CN)O9)C(=C)[C@H](C)C8)O7)=C
InChIKey: IGHZKAIPGTYWLF-XICIPGSISA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Oxepin
SMILES: O1C=CC=CC=C1
InChIKey: ATYBXHSAIOKLMG-UHFFFAOYSA-N
Synonyms: Oxepin, Oxacycloheptatriene, 291-70-3, CVP5X85XX5, DTXSID10183353, RefChem:168887, DTXCID20105844, oxepine, Oxepins, UNII-CVP5X85XX5, Oxepene, trans Doxepin, SCHEMBL181346, SCHEMBL3455267, SCHEMBL3546838, SCHEMBL3554817, CHEBI:230029, Q132416
Theoretical properties:
molecular_formula: C6H6O
molecular_weight: 94.11 g/mol
exact_mass: 94.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxepin is an oxacycle.
wikipedia: Oxepine is an oxygen-containing heterocycle consisting of a seven-membered ring with three double bonds. The parent C6H6O exists as an equilibrium mixture with benzene oxide.

The oxepin–benzene oxide equilibrium is affected by the ring substituents. A related dimethyl derivative exists mainly as the oxepine isomer, an orange liquid.
In nature, oxepine is an intermediate in the oxidation of benzene by the cytochrome P450 (CYP).  Other arene oxides are metabolites of the parent arene.

Benzene oxides are produced in the laboratory from dehydrohalogenation of the corresponding dihaloepoxide:
SMILES: O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](Cc3ccccc3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C
InChIKey: DFKDOZMCHOGOBR-NCSQYGPNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ZARAGOZIC ACIDS A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Dimethyldioxirane
SMILES: O1OC1(C)C
InChIKey: FFHWGQQFANVOHV-UHFFFAOYSA-N
Synonyms: Dimethyldioxirane, 3,3-Dimethyldioxirane, 74087-85-7, DMDO, R5RAT196DJ, DTXSID90224990, RefChem:134340, dioxirane, 3,3-dimethyl-, DTXCID20147481, Dioxirane, dimethyl-, dimethyl dioxirane, UNII-R5RAT196DJ, dimethyidioxirane, 3,3-dimethyl-dioxirane, SCHEMBL37682, DIMETHYLDIOXIRANE [MI], SCHEMBL1081888, FFHWGQQFANVOHV-UHFFFAOYSA-N, DB-360262, Q762482
Theoretical properties:
molecular_formula: C3H6O2
molecular_weight: 74.08 g/mol
exact_mass: 74.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 25.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dimethyldioxirane (DMDO) is the organic compound with the formula (CH3)2CO2. It is the dioxirane derived from acetone and can be viewed as the monomer of acetone peroxide. It is a powerful selective oxidizing agent that finds some use in organic synthesis. It is known only in the form of a dilute solution, usually in acetone, and hence the properties of the pure material are largely unknown.
Compound: aerobactin
SMILES: O=C(O)C(O)(CC(=O)N[C@H](C(=O)O)CCCCN(O)C(=O)C)CC(=O)N[C@H](C(=O)O)CCCCN(O)C(=O)C
InChIKey: KDHHWXGBNUCREU-HOTGVXAUSA-N
Synonyms: aerobactin, 26198-65-2, Ferric-aerobactin, CHEBI:18157, DTXSID90904341, 4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid, (2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid, (2S)-2-(3-carboxy-3-((((1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl)carbamoyl)methyl)-3-hydroxypropanamido)-6-(N-hydroxyacetamido)hexanoic acid, 4-(((1S)-5-(acetyl(hydroxy)amino)-1-carboxypentyl)amino)-2-(2-(((1S)-5-(acetyl(hydroxy)amino)-1-carboxypentyl)amino)-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid, RefChem:109864, DTXCID101333497, (8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid, 3,9,15,21-Tetraazatricosane-8,12,16-tricarboxylic acid, 3,12,21-trihydroxy-2,10,14,22-tetraoxo-, (S-(R*,R*))-, 3,9,15,21-Tetraazatricosane-8,12,16-tricarboxylic acid, 3,12,21-trihydroxy-2,10,14,22-tetraoxo-, [S-(R*,R*)]-, SCHEMBL404110, orb1986598, GLXC-22627, AKOS040750155, HY-122280, CS-0083332, NS00122784, C05554, H39415, Q2875340, N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine), (8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylicacid
Theoretical properties:
molecular_formula: C22H36N4O13
molecular_weight: 564.5 g/mol
exact_mass: 564.22788722 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 19
heavy_atom_count: 39
topological_polar_surface_area: 271 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aerobactin is a L-lysine derivative. It has a role as a siderophore, a virulence factor and an Escherichia coli metabolite. It is a conjugate acid of an aerobactinate(3-).
wikipedia: Aerobactin is a bacterial iron chelating agent (siderophore) found in E. coli and other Enterobacteriaceae species.[1] It is a virulence factor enabling E. coli to sequester iron in iron-poor environments such as the urinary tract.
Aerobactin is biosynthesized by the oxidation of lysine, catalyzed by the enzyme aerobactin synthase, which is then coupled to citric acid. The gene for this enzyme is found in the aerobactin operon, which is roughly 8 kilobases long and contains 5 or more genes in total.
Yersinia pestis contains genes relating to aerobactin, but they have been inactivated by a frameshift mutation, thus Y. pestis is no longer able to synthesize aerobactin.
SMILES: O1[C@@H](Oc2c(OC)cc(/C=C/CO)cc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: SFLMUHDGSQZDOW-FAOXUISGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monosaccharide derivative that is  coniferol attached to a  β-<small>D</small>-glucopyranosyl residue at position 1 via a glycosidic linkage.
chembl: CONIFERIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: BENZYL SALICYLATE
SMILES: O=C(OCc1ccccc1)c2c(O)cccc2
InChIKey: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
Synonyms: BENZYL SALICYLATE, 118-58-1, Benzyl 2-hydroxybenzoate, Benzyl o-hydroxybenzoate, Salicylic Acid Benzyl Ester, Salicylic acid, benzyl ester, Phenylmethyl 2-hydroxybenzoate, Benzoic acid, 2-hydroxy-, phenylmethyl ester, Salicylsaeurebenzylester, Salicyclic acid, benzyl ester, FEMA No. 2151, 2-Hydroxybenzoic acid phenylmethyl ester, DTXSID1024598, WAO5MNK9TU, NSC-6647, DTXCID304598, RefChem:5597, 204-262-9, NSC 6647, Salicyclic acid benzyl ester, MFCD00020034, Salicylic acid-benzyl ester, 2-Hydroxybenzoic acid, phenylmethyl ester, benzylsalicylate, CAS-118-58-1, CCRIS 4749, UNII-WAO5MNK9TU, EINECS 204-262-9, BRN 2115365, Benzoic acid, hydroxy-, phenylmethyl ester, AI3-00517, Benzyle salicylate, Benzyl salicylate, 98%, WLN: QR BVO1R, EC 204-262-9, Benzyl salicylate (Standard), SCHEMBL15573, 4-10-00-00157 (Beilstein Handbook Reference), MLS002415718, BIDD:ER0019, BENZYL SALICYLATE [MI], CHEMBL460124, orb1909023, orb3139345, SCHEMBL4318917, SCHEMBL5462574, BENZYL SALICYLATE [FCC], BENZYL SALICYLATE [FHFI], SCHEMBL30184766, FEMA 2151, HSDB 8387, HY-B1556R, MSK3318, NSC6647, Benzyl salicylate, >=98%, FG, CHEBI:165211, HMS2268I12, 2-Hydroxybenzoic Acid Benzyl Ester, BENZYL SALICYLATE [WHO-DD], HY-B1556, Tox21_201869, Tox21_303046, SBB058754, Benzyl salicylate, analytical standard, AKOS015915010, EBC-618088, NCGC00091411-01, NCGC00091411-02, NCGC00091411-03, NCGC00256928-01, NCGC00259418-01, 2-hydroxy-phenylmethyl ester-benzoic acid, AC-11580, AS-12902, DA-51035, SMR000112465, DB-052255, Benzyl salicylate, purum, >=99.0% (GC), CS-0013437, NS00005123, S0009, ST50405469, G74505, F240750, Q416929, Z19703595, InChI=1/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H
Theoretical properties:
molecular_formula: C14H12O3
molecular_weight: 228.24 g/mol
exact_mass: 228.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Thick liquid
color: Thick liquid
odor: Faint sweet odor
boiling_point: 406 °F at 26 mmHg (NTP, 1992)
melting_point: 75 °F (NTP, 1992)
density: 1.175 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: Slightly soluble (NTP, 1992)
flash_point: 180 °C (356 °F) - closed cup
vapor_pressure: 7.8X10-5 mm Hg at 25 °C /OECD Guideline 104 (Vapour Pressure Curve)/
Descriptions:
pubchem: Benzyl salicylate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
chembl: BENZYL SALICYLATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzyl salicylate is an organic compound with the formula HOC6H4CO2CH2C6H5. it is the benzyl ester of salicylic acid. A colorless oil, it is used in cosmetics as a fragrance additive or UV light absorber.
Compound: Isohumulone
SMILES: O=C1C(=C(O)C(C1CC=C(C)C)(O)C(=O)CC=C(C)C)C(=O)CC(C)C
InChIKey: QARXXMMQVDCYGZ-UHFFFAOYSA-N
Synonyms: Isohumulone, 25522-96-7, 3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one, 3,4-Dihydroxy-5-(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopent-3-enyl)cyclopent-2-en-1-one, E2S413495Y, RefChem:149427, 2-CYCLOPENTEN-1-ONE, 3,4-DIHYDROXY-5-(3-METHYL-2-BUTEN-1-YL)-2-(3-METHYL-1-OXOBUTYL)-4-(4-METHYL-1-OXO-3-PENTEN-1-YL)-, 247-072-1, 3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one, Isohumulone A, UNII-E2S413495Y, 3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-2-cyclopenten-1-one; Iso-n-humulone; IsoHopCO2N, EINECS 247-072-1, SCHEMBL316229, DTXSID90948427, CHEBI:197058, 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one, NS00052115, Q3155510, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, 3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one #, 3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one, 3,4-dihydroxy-5-(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopent-3-enyl)-1-cyclopent-2-enone, 3-Penten-1-one, 1-[1,2-dihydroxy-3-isovaleryl-5-(3-methyl-2-butenyl)-4-oxo-2-cyclopenten-1-yl]-4-methyl-
Theoretical properties:
molecular_formula: C21H30O5
molecular_weight: 362.5 g/mol
exact_mass: 362.20932405 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 62 - 63 °C
Descriptions:
pubchem: Isohumulone A is a monoterpenoid.
wikipedia: Isohumulones are chemical compounds that contribute to the bitter taste of beer and are in the class of compounds known as iso-alpha acids. They are found in hops.
Compound: Hopane
SMILES: [C@@]12([C@]3([C@@H]([C@@]4([C@H]([C@@H](C(C)C)CC4)CC3)C)CC[C@@H]1[C@@]5([C@H](C(CCC5)(C)C)CC2)C)C)C
InChIKey: ZRLNBWWGLOPJIC-PYQRSULMSA-N
Synonyms: Hopane, A'-Neogammacerane, 471-62-5, DTXSID00904337, W2H93796GT, CHEBI:36482, RefChem:146810, DTXCID301333493, (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene, SCHEMBL160601, UNII-W2H93796GT, CHEMBL5811482, US11660306, Example hopane, BDBM604159, 17 beta (H),21 beta (H)-Hopane solution, 17.BETA.(H),21.BETA.(H)-HOPANE, Q5898987, (3R-(3.ALPHA.,3A.BETA.,5A.ALPHA.,5B.BETA.,7A.ALPHA.,11A.BETA.,11B.ALPHA.,13A.BETA.,13B.ALPHA.))-EICOSAHYDRO-5A,5B,8,8,11A,13B-HEXAMETHYL-3-(1-METHYLETHYL)-1H-CYCLOPENTA(A)CHRYSENE, 1H-CYCLOPENTA(A)CHRYSENE, EICOSAHYDRO-5A,5B,8,8,11A,13B-HEXAMETHYL-3-(1-METHYLETHYL)-, (3R-(3.ALPHA.,3A.BETA.,5A.ALPHA.,5B.BETA.,7A.ALPHA.,11A.BETA.,11B.ALPHA.,13A.BETA.,13B.ALPHA.))-
Theoretical properties:
molecular_formula: C30H52
molecular_weight: 412.7 g/mol
exact_mass: 412.406901659 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 30
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hopane is a triterpene and a terpenoid fundamental parent.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hopane is a natural chemical compound classified as a triterpene.  It forms the central core of a variety of other chemical compounds which are collectively known as hopanoids.  The first compound of the hopane family to be isolated and characterised was hydroxyhopanone, found in dammar resin. The name derives from Hopea, a tree genus from which dammar is obtained.