JAZL/ChemGist-CHON huggingface dataset:
Compound: 86138-19-4
SMILES: O(c1cc2c([nH]cc2C[C@@H](N)C)cc1)C
InChIKey: OGNJZVNNKBZFRM-QMMMGPOBSA-N
Synonyms: 86138-19-4, RefChem:210052, (alphaS)-5-Methoxy-alpha-methyl-1H-indole-3-ethanamine, CHEMBL2093088, SCHEMBL9773007, (S)-1-methyl-2-(5-methoxy-1H-indol-3-yl)ethyl amine, TQP0686, OGNJZVNNKBZFRM-QMMMGPOBSA-N, DTXSID601247865, BDBM50227458, (s)-(+)-5-methoxy-alpha-methyltryptamine, (S)-1-(5-methoxy-1H-indol-3-yl)propan-2-amine, (2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-amine, (I+/-S)-5-Methoxy-I+/--methyl-1H-indole-3-ethanamine
Theoretical properties:
molecular_formula: C12H16N2O
molecular_weight: 204.27 g/mol
exact_mass: 204.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 51 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: Zeppelin LZ 54, given the military tactical designation L 19, was a Zeppelin of the Imperial German Navy. While returning from her first bombing raid on the United Kingdom in early 1916, she came down in the North Sea. Its crew survived the crash, but drowned after the crew of a British fishing trawler King Stephen refused to rescue them, citing fears that the Germans would overpower them. The incident received worldwide publicity and divided British public opinion; it was also used in German propaganda.
Compound: PROPYLENE
SMILES: C(=C)C
InChIKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
Synonyms: PROPYLENE, Propene, prop-1-ene, 1-Propene, Methylethylene, Methylethene, 115-07-1, 1-Propylene, NCI-C50077, AUG1H506LY, R 1270, DTXSID5021205, CHEBI:16052, isopropylidene, RefChem:9088, DTXCID501205, 204-062-1, MFCD00009279, Propene-1-13C (gas), CH3CH=CH2, CH2=CH-CH3, Propene (3,3,3-D3), Propene (2.0-3.5% in Hexane), Propene (2.0-3.5% in Heptane), Propene, pure, 1517-51-7, 1-Propene-3,3,3-d3(9ci), CCRIS 1356, HSDB 175, 1-Propene-1,1,3,3,3-d5(9CI), EINECS 204-062-1, UN1077, UNII-AUG1H506LY, Polipropene 25, EINECS 292-050-7, Propylene, >=99%, PROPYLENE [MI], PROPYLENE [HSDB], PROPYLENE [IARC], SCHEMBL192, SCHEMBL193, R-1270, SCHEMBL9124, SCHEMBL17052, SCHEMBL42029, SCHEMBL43093, SCHEMBL43218, SCHEMBL75872, 90530-12-4, 97102-85-7, SCHEMBL143587, SCHEMBL144636, Propene (1-2% in Toluene), CHEMBL117213, SCHEMBL1387950, SCHEMBL2884498, SCHEMBL3255100, SCHEMBL4542266, SCHEMBL9613790, SCHEMBL11130523, SCHEMBL16861379, SCHEMBL29381158, c0067, UN2850, AKOS009156831, UN 1077, Propylene, 99.5%, Messer(R) CANGas, NS00001068, P2816, P2817, InChI=1/C3H6/c1-3-2/h3H,1H2,2H, Propylene tetramer [UN2850]  [Flammable liquid], Q151324, 1-Propene,ammoxidized,by-products from,thermal-cracked, 26063-22-9
Theoretical properties:
molecular_formula: C3H6
molecular_weight: 42.08 g/mol
exact_mass: 42.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
odor: Practically odorless; aromatic
boiling_point: -53.9 °F at 760 mmHg (NTP, 1992)
melting_point: -301.4 °F (NTP, 1992)
density: 0.609 at -52.6 °F (USCG, 1999) - Less dense than water; will float
solubility: 44.6 mL/100 mL (NTP, 1992)
flash_point: -162 °F (NTP, 1992)
vapor_pressure: 1 mmHg at -205.4 °F ; 760 mmHg at -53.9 °F (NTP, 1992)
Descriptions:
pubchem: Propene is an alkene that is propane with a double bond at position 1. It has a role as a xenobiotic and a refrigerant. It is a gas molecular entity and an alkene.
chebi: An alkene that is propane with a double bond at position 1.
chembl: PROPENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propylene, also known as propene, is an unsaturated organic compound with the chemical formula CH3CH=CH2. It has one double bond, and is the second simplest member of the alkene class of hydrocarbons. It is a colorless gas with a faint petroleum-like odor.
Propylene is a product of combustion from forest fires, cigarette smoke, and motor vehicle and aircraft exhaust. It was discovered in 1850 by A. W. von Hoffmann's student John Williams Reynolds as the only gaseous product of thermal decomposition of amyl alcohol to react with chlorine and bromine.
Compound: Cyclopropene
SMILES: C1=CC1
InChIKey: OOXWYYGXTJLWHA-UHFFFAOYSA-N
Synonyms: Cyclopropene, 1-Cyclopropene, 2781-85-3, 7B8994OHJ0, CHEBI:51205, DTXSID20893759, RefChem:919434, DTXCID60219055, Cyclopropenylidene, UNII-7B8994OHJ0, 1-Cyclopropene #, CYCLOPROPENE [MI], SCHEMBL1178, SCHEMBL2326, SCHEMBL25472, SCHEMBL138192, SCHEMBL139589, SCHEMBL143551, SCHEMBL2779948, SCHEMBL3634636, InChI=1/C3H4/c1-2-3-1/h1-2H,3H, Q414101, Q3008567
Theoretical properties:
molecular_formula: C3H4
molecular_weight: 40.06 g/mol
exact_mass: 40.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclopropene is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.
chebi: A cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes.
wikipedia: Cyclopropene is an organic compound with the formula C3H4. It is the simplest cycloalkene. Because the ring is highly strained, cyclopropene is difficult to prepare and highly reactive.  This colorless gas has been the subject for many fundamental studies of bonding and reactivity.  It does not occur naturally, but derivatives are known in some fatty acids.  Derivatives of cyclopropene are used commercially to control ripening of some fruit.
Compound: ETHYL BUTYRATE
SMILES: O=C(OCC)CCC
InChIKey: OBNCKNCVKJNDBV-UHFFFAOYSA-N
Synonyms: ETHYL BUTYRATE, Ethyl butanoate, 105-54-4, Butyric acid ethyl ester, Ethyl n-butyrate, Butanoic acid, ethyl ester, Ethyl n-butanoate, Butyric ether, Butanoic acid ethyl ester, Butyric ester, Butyric acid, ethyl ester, FEMA No. 2427, UFD2LZ005D, DTXSID6040111, NSC-8857, DTXCID4020111, CHEBI:88764, RefChem:5809, 203-306-4, MFCD00009394, n-Butyric acid ethyl ester, Ethyl 1-butyrate, NSC 8857, Ethyl ester of butanoic acid, FEMA Number 2427, Ethyl butyrate (natural), CCRIS 6554, HSDB 406, Butanoic-4,4,4-d3 acid,ethyl ester(9ci), EINECS 203-306-4, UN1180, UNII-UFD2LZ005D, BRN 0506331, AI3-18427, UN 1180, Ethyl butyrate, 99%, Butyric acid-ethyl ester, SCHEMBL6115, ETHYL BUTYRATE [MI], SCHEMBL49932, SCHEMBL49969, ETHYL BUTYRATE [FCC], 4-02-00-00787 (Beilstein Handbook Reference), WLN: 3VO2, CHEMBL44800, ETHYL BUTYRATE [FHFI], SCHEMBL128348, SCHEMBL128754, SCHEMBL1986853, SCHEMBL2410094, SCHEMBL8085998, SCHEMBL8529797, SCHEMBL9800037, ETHYL N-BUTYRATE [HSDB], SCHEMBL10898722, Ethyl Butyrate, Standard For Gc, FEMA 2427, NSC8857, Ethyl butyrate, analytical standard, Tox21_300065, LMFA07010874, Ethyl butyrate, >=98%, FCC, FG, AKOS008948342, EBC-613055, NCGC00247893-01, NCGC00253968-01, CAS-105-54-4, FE156672, B0759, Ethyl butyrate, natural, >=98%, FCC, FG, NS00012380, EN300-54773, Ethyl butyrate [UN1180]  [Flammable liquid], Q412270, F0001-0107, InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pineapple odor
boiling_point: 250 °F at 760 mmHg (USCG, 1999)
melting_point: -135 °F (USCG, 1999)
density: 0.879 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 4.9X10+3 mg/L at 20 °C
flash_point: 75 °F (USCG, 1999)
vapor_pressure: 12.8 [mmHg]
Descriptions:
pubchem: Ethyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has a role as a plant metabolite. It is functionally related to an ethanol.
chebi: A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3. It is soluble in propylene glycol, paraffin oil, and kerosene. It has a fruity odor, similar to pineapple, and is a key ingredient used as a flavor enhancer in processed orange juices. It also occurs naturally in many fruits, albeit at lower concentrations.
SMILES: O=C(O)/C=C\C(=O)O
InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A butenedioic acid in which the double bond has <i>cis</i>- (<i>Z</i>)-configuration.
chembl: MALEIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O[C@@H]1CC2=CC=C3[C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3β-hydroxy group.
chembl: ERGOSTEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: tetrahedrane
SMILES: C12C3C1C23
InChIKey: FJGIHZCEZAZPSP-UHFFFAOYSA-N
Synonyms: tetrahedrane, Tricyclo[1.1.0.02,4]butane, 157-39-1, CHEBI:36549, DTXSID20429532, tricyclo[1.1.0.0(2,4)]butane, Tricyclo(1.1.0.02,4)butane, tricyclo(1.1.0.0(2,4))butane, RefChem:1099670, DTXCID10380365, tetrahedran, SCHEMBL600274, FJGIHZCEZAZPSP-UHFFFAOYSA-N, Tricyclo[1.1.0.0~2,4~]butane, DB-246420, Q415538
Theoretical properties:
molecular_formula: C4H4
molecular_weight: 52.07 g/mol
exact_mass: 52.0313001276 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:
Descriptions:
pubchem: Tetrahedrane is a polyhedrane.
wikipedia: Tetrahedrane is a hypothetical platonic hydrocarbon with chemical formula C4H4 and a tetrahedral structure. The molecule would be subject to considerable angle strain and has not been synthesized as of 2023.  However, a number of derivatives have been prepared.  In a more general sense, the term tetrahedranes is used to describe a class of molecules and ions with related structure, e.g. white phosphorus.
Compound: Cyclobutadiene
SMILES: C=1C=CC1
InChIKey: HWEQKSVYKBUIIK-UHFFFAOYSA-N
Synonyms: Cyclobutadiene, cyclobuta-1,3-diene, 1,3-Cyclobutadiene, UNII-I5G5583N4F, CHEBI:33657, I5G5583N4F, CYCLOBUTADIENE [MI], DTXSID00149807, annulenes, RefChem:129387, DTXCID3072298, CHEBI:33662, Annulene, 1120-53-2, SCHEMBL17513, SCHEMBL93744, SCHEMBL136728, SCHEMBL139403, DB-243298, Q415302
Theoretical properties:
molecular_formula: C4H4
molecular_weight: 52.07 g/mol
exact_mass: 52.0313001276 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:
Descriptions:
pubchem: Cyclobuta-1,3-diene is an antiaromatic annulene.
wikipedia: Cyclobutadiene is an organic compound with the formula C4H4. It is very reactive owing to its tendency to dimerize. Although the parent compound has not been isolated, some substituted derivatives are robust and a single molecule of cyclobutadiene is quite stable. Since the compound degrades by a bimolecular process, the species can be observed by matrix isolation techniques at temperatures below 35 K. It is thought to adopt a rectangular structure.
Compound: Methylenecyclopropene
SMILES: C1(C=C1)=C
InChIKey: GOSMMPKSWSOPRZ-UHFFFAOYSA-N
Synonyms: Methylenecyclopropene, 4095-06-1, DTXSID40193945, RefChem:158197, DTXCID80116436, CA6K4MSR8T, Triafulvene, 3-Methylenecyclopropene, 3-methylidenecycloprop-1-ene, Cyclopropene, methylene-, UNII-CA6K4MSR8T, SCHEMBL321045, SCHEMBL2797315, Q751796
Theoretical properties:
molecular_formula: C4H4
molecular_weight: 52.07 g/mol
exact_mass: 52.0313001276 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:
Descriptions:
wikipedia: 3-Methylenecyclopropene, also called methylenecyclopropene or triafulvene, is a hydrocarbon with chemical formula C4H4. It is a colourless gas that polymerizes readily as a liquid or in solution but is stable as a gas. This highly strained and reactive molecule was synthesized and characterized for the first time in 1984, and has been the subject of considerable experimental and theoretical interest.  It is an example of a cross-conjugated alkene, being composed of cyclopropene with an exocyclic double bond attached.
Compound: D-xylopyranose
SMILES: O1C(O)[C@H](O)[C@@H](O)[C@@H](C1)O
InChIKey: SRBFZHDQGSBBOR-IOVATXLUSA-N
Synonyms: D-xylopyranose, XYLOPYRANOSE, xylopyranoside, Xylomed, d-xylopyranoside, D Xylose, Xylo-Pfan, CHEBI:53455, DTXSID0023745, Xylose, pure, SNFG:Xyl, Xyl (SNFG), RefChem:53270, GlyTouCan:G53308XG, CHEBI:18222, CHEBI:65327, DTXCID001764372, G53308XG, 200-400-7, 247-395-8, (+)-Xylose, (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal, (D)-Xylose, 2,3,4,5-Tetrahydroxypentanal, 58-86-6, A1TA934AKO, CHEBI:15936, D-(+)-Xylose, D-Xyl, D-Xylo-pentose, D-Xylose, FEMA No. 3606, NSC-122762, Wood sugar, Xyl, Xylose, XYLOSE, D-, 7261-26-9, (3R,4S,5R)-oxane-2,3,4,5-tetrol, Xyloside, 10257-31-5, (3R,4S,5R)-Tetrahydro-2H-pyran-2,3,4,5-tetraol, 50855-32-8, D(+)-XYLOSE, MFCD00064360, rel-(3R,4S,5R)-Tetrahydro-2H-pyran-2,3,4,5-tetraol, D-(+)-Xylose, >=99%, Xylopyranose (6CI,7CI,8CI,9CI), D-xylopentose, Xylose (USP), Xylo-Pfan (TN), Epitope ID:114701, SCHEMBL39891, MLS001361339, cid_135191, DTXCID903745, SCHEMBL12814016, BDBM16234, SRBFZHDQGSBBOR-IOVATXLUSA-N, DTXSID601370204, D-(+)-Xylose, analytical standard, Tox21_302055, EBC-44258, AKOS025401342, D-(+)-Xylose, BioXtra, >=99%, D-(+)-Xylose, puriss., 98.5%, CAS-58-86-6, D-(+)-Xylose, 99%, natural sourced, NCGC00165998-01, NCGC00255319-01, AC-11300, AS-11757, SMR000857378, SY144007, (2R,3S,5R)-oxane-2,3,4,5-tetrol, CS-0083551, (3R,4S,5R)-tetrahydropyran-2,3,4,5-tetrol, C00181, D06346, EN300-118961, G72648, SBI-0633477.0002, F615554, (3R,4S,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol, D-(+)-Xylose, SAJ special grade, 98.0-101.0%, F8887-9207, Xylose, European Pharmacopoeia (EP) Reference Standard, Z1255356270, Xylose, United States Pharmacopeia (USP) Reference Standard, D-(+)-Xylose, BioUltra, >=99.0% (sum of enantiomers, HPLC)
Theoretical properties:
molecular_formula: C5H10O5
molecular_weight: 150.13 g/mol
exact_mass: 150.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Monoclinic needles or prisms
color: Monoclinic needles or prisms
melting_point: 153-154 °C
density: 1.525 @ 20 °C/4 °C
solubility: 1 g dissolves in 0.8 ml water; sol in pyridine & hot alc
Descriptions:
pubchem: D-xylopyranose is D-Xylose in its pyranose form.
chebi: <small>D</small>-Xylose in its pyranose form.
wikipedia: A hemicellulose (also known as polyose) is one of a number of heteropolymers (matrix polysaccharides), such as arabinoxylans, present along with cellulose in almost all terrestrial plant cell walls. Cellulose is crystalline, strong, and resistant to hydrolysis. Hemicelluloses are branched, shorter in length than cellulose, and also show a propensity to crystallize.  They can be hydrolyzed by dilute acid or base as well as a myriad of hemicellulase enzymes.
Compound: Reboxetine
SMILES: O1[C@@H]([C@H](Oc2c(OCC)cccc2)c3ccccc3)CNCC1
InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
Synonyms: Reboxetine, 71620-89-8, 947S0YZ36I, Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-rel-, Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-, Reboxetina, DTXSID1048257, reboxetinum, RefChem:930594, N06AX18, DTXCID301471552, Morpholine, 2-((R)-(2-ethoxyphenoxy)phenylmethyl)-, (2R)-, (2S)-2-((S)-2-ethoxyphenoxy(phenyl)methyl)morpholine, Edronax, Reboxetine [INN], 98769-81-4, 105017-38-7, (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine, (2r)-2-[(R)-(2-Ethoxyphenoxy)(Phenyl)methyl]morpholine, Reboxetine (INN), (R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine, Reboxitine, (R,R)-Reboxetine, Reboxetine [INN:BAN], UNII-947S0YZ36I, Reboxe- tine, Reboxetinemesylate, HSDB 7701, Edronax (TN), Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, (R*,R*)-, REBOXETINE [MI], REBOXETINE [HSDB], REBOXETINE [VANDF], (R,R)-(-)-Reboxetine, REBOXETINE [WHO-DD], SCHEMBL34533, CHEMBL383921, orb1701944, SCHEMBL29930185, (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine, CHEBI:135342, BDBM388642, DTXSID401315414, EBC-26749, MFCD09955493, AKOS015966368, DB00234, AS-56251, FR148959, HY-14560, US9944618, Compound ID No. 178, CS-0003444, D08472, D95753, AB00920697_06, EN300-19659906, BRD-K77224738-066-02-7, (+/-)-(2R*)-2-((.ALPHA.R*)-.ALPHA.-(O-ETHOXYPHENOXY)BENZYL)MORPHOLINE, 41X
Theoretical properties:
molecular_formula: C19H23NO3
molecular_weight: 313.4 g/mol
exact_mass: 313.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 170-171 °C (Mesylate salt)
Descriptions:
pubchem: Reboxetine is an aromatic ether.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Reboxetine, sold under the brand name Edronax among others, is a selective norepinephrine reuptake inhibitor (sNRI) medication marketed as an antidepressant by Pfizer for use in the treatment of major depressive disorder, although it has also been used off-label for panic disorder and attention deficit hyperactivity disorder (ADHD). It is approved for use in many countries worldwide, but is not approved for use in the United States.
Compound: 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione P-conformer
SMILES: O=c1c2c3c4c5c6c(c(=O)c7c5c(c8c4c1c(O)cc8C)c(cc7O)C)c(O)cc(c6c3c(O)cc2O)O
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Synonyms: 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione P-conformer, Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer, Hypericin (Standard), orb1300234, orb3140161, GTPL11248, HY-N0453R, HMS5086A08, HMS6019J04, s3273, DB13014, NCGC00163378-03, DB-052650, Q425409
Theoretical properties:
molecular_formula: C30H16O8
molecular_weight: 504.4 g/mol
exact_mass: 504.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 38
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HYPERICIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: Hexanitrobenzene
SMILES: O=[N+]([O-])c1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c(c1[N+](=O)[O-])[N+](=O)[O-]
InChIKey: BVKZIAODKDJPLW-UHFFFAOYSA-N
Synonyms: Hexanitrobenzene, 13232-74-1, DTXSID90893766, RefChem:146168, DTXCID201323801, 1,2,3,4,5,6-hexanitrobenzene, Benzene, hexanitro-, HNB, SCHEMBL1194020, 69FN42H7T4, 1,2,3,4,5,6-Hexanitro-benzene, Benzene, 1,2,3,4,5,6-hexanitro-, Q2722912
Theoretical properties:
molecular_formula: C6N6O12
molecular_weight: 348.10 g/mol
exact_mass: 347.95741946 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 275 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hexanitrobenzene, also known as HNB, is a nitrobenzene compound in which six nitro groups are bonded to all six positions of a central benzene ring. It is a high-density explosive compound with chemical formula C6N6O12, obtained by oxidizing the amine group of pentanitroaniline with hydrogen peroxide in sulfuric acid.
Compound: SCHEMBL660466
SMILES: O=C(OC(C1=CC[C@]23C1(CN(CCO2)C)C[C@@H](O)C45C3=CC[C@@H]6C[C@](O4)(O)CC[C@]56C)C)c7c([nH]cc7C)C
InChIKey: ISNYUQWBWALXEY-MXHVQNHZSA-N
Synonyms: SCHEMBL660466
Theoretical properties:
molecular_formula: C31H42N2O6
molecular_weight: 538.7 g/mol
exact_mass: 538.30428706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 39
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL4763481
SMILES: O=C1C=C(C[C@@H]2[C@@H]1CC(=O)[C@H]3[C@]2(C[C@]45OC(C[C@@]3([C@@]5(CC[C@@]67N4C[C@@H](C[C@@H](C6)C)O7)C)C)=O)C)C
InChIKey: RNNGFZNWONBXEI-JHPOJCJNSA-N
Synonyms: SCHEMBL4763481, CHEMBL3139348, (1R,3S,4R,9S,12S,13S,14S,17S,19S,21R)-3,6,13,14,19-pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione, Q4391634
Theoretical properties:
molecular_formula: C29H39NO5
molecular_weight: 481.6 g/mol
exact_mass: 481.28282334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 35
topological_polar_surface_area: 72.9 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.