JAZL/ChemGist-CHON huggingface dataset:
Compound: alpha-Neoendorphin
SMILES: O=C(N[C@H](C(=O)O)CCCCN)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc3ccccc3)CC(C)C)CCCNC(=N)N)CCCCN)Cc4ccc(O)cc4)CCC1
InChIKey: KZTDMJBCZSGHOG-XJIZABAQSA-N
Synonyms: alpha-Neoendorphin, alpha-Neo-endorphin, 69671-17-6, Prodynorphin-derived peptide yggflrkypk, DTXSID701029640, RefChem:915564, DTXCID401514852, CHEMBL2409222, (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid, Alpha Neo Endorphin, alpha-neodynorphin, alpha-neo-dynorphin, alpha-Neoendorphin from porcine, GTPL1600, GTPL3737, SCHEMBL29386868, SCHEMBL30416476, BDBM82083, BDBM50492645, NCGC00163208-01, CAS_69671-17-6, CB0427223, Q4734919
Theoretical properties:
molecular_formula: C60H89N15O13
molecular_weight: 1228.4 g/mol
exact_mass: 1227.67642795 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 16
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 38
heavy_atom_count: 88
topological_polar_surface_area: 473 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Neoendorphin is an endogenous opioid peptide with a decapeptide structure and the amino acid sequence Tyr-Gly-Gly-Phe-Leu-Arg-Lys-Tyr-Pro-Lys. It's one of the two neoendorphins.
α-Neoendorphin is a neuropeptide. Prodynorphin is its precursor protein. Researchers and anatomists have not yet studied the distribution of α-neoendorphin in the human in detail. However, some studies have been done which supports the presence of α-neoendorphin immunoreactive fibers throughout the human brainstem. According to a study done by Duque, Ewing, Arturo Mangas, Pablo Salinas, Zaida Díaz-cabiale, José Narváez, and Rafael Coveñas; α-neoendorphin immunoreactive fibers can be found in the caudal part of the solitary nucleus, in the caudal and the gelatinosa parts of the spinal trigeminal nucleus, and only low density was found in the central grey matter of medulla.
Compound: 62316-46-5
SMILES: O=NN=[N+]=[N-]
InChIKey: LHKVDVFVJMYULK-UHFFFAOYSA-N
Synonyms: 62316-46-5, RefChem:1092474, Nitrosyl azide ((NO)(N3)), Nitrosylazide, SCHEMBL8583460, DTXSID401029641, 4-Oxo-1,2-tetraazadien-2-ium-1-ide, Q425032
Theoretical properties:
molecular_formula: N4O
molecular_weight: 72.03 g/mol
exact_mass: 72.00721064 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 43.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitrosyl azide is an inorganic compound of nitrogen and oxygen with the chemical formula N3−N=O. It is a highly labile nitrogen oxide with the empirical formula N4O.
Compound: 4-METHYL-1-PENTENE
SMILES: C(=C)CC(C)C
InChIKey: WSSSPWUEQFSQQG-UHFFFAOYSA-N
Synonyms: 4-METHYL-1-PENTENE, 691-37-2, 4-Methylpent-1-ene, 1-Pentene, 4-methyl-, Isobutylethene, MFCD00008949, X10HRJ2Y7W, NSC-15091, Isohexene, 4-methylpentene-1, UNII-X10HRJ2Y7W, 4-methylpentene, EINECS 211-720-1, NSC 15091, 4-methyl pent-1-ene, 4-Methylpentene-(1), EC 211-720-1, SCHEMBL20071, SCHEMBL20601, SCHEMBL21207, SCHEMBL21208, SCHEMBL40507, 4-Methyl-1-pentene, 98%, SCHEMBL247513, SCHEMBL283784, SCHEMBL755012, (CH3)2CHCH2CH=CH2, SCHEMBL5335364, SCHEMBL8742565, SCHEMBL9021591, DTXSID3061001, SCHEMBL10680610, SCHEMBL11462327, SCHEMBL20523463, CHEBI:230295, NSC15091, AKOS009158728, 4-Methyl-1-pentene, analytical standard, M0392, NS00003382, EN300-76395, Poly(4-methyl-1-pentene), low molecular weight, Poly(4-methyl-1-pentene), medium molecular weight, Q229999, InChI=1/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H
Theoretical properties:
molecular_formula: C6H12
molecular_weight: 84.16 g/mol
exact_mass: 84.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 127.4 to 129.2 °F at 760 mmHg (USCG, 1999)
density: 0.665 (USCG, 1999) - Less dense than water; will float
flash_point: -25 °F (USCG, 1999)
vapor_pressure: 438.93 mmHg (USCG, 1999)
Descriptions:
pubchem: 4-Methyl-1-pentene is a hydrocarbon.
wikipedia: 4-Methyl-1-pentene is used as a monomer for olefin polymerisation.  The resulting polymer is poly(4-methyl-1-pentene).
SMILES: O=[N+]([O-])N/C(=N/C)/NCC1COCC1
InChIKey: YKBZOVFACRVRJN-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: DINOTEFURAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Diffutidin
SMILES: O1c2c(c(O)cc(c2)O)CC[C@H]1c3cc(OC)c(OC)cc3
InChIKey: NMMYBAVYBMEWOL-AWEZNQCLSA-N
Synonyms: Diffutidin, 89289-92-9, (2S)-2-(3,4-Dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol, LK28XSQ4LJ, SCHEMBL22422561, DTXSID60658061, CHEBI:185728, LMPK12020268, Q5275448, (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol, 2H-1-Benzopyran-5,7-diol, 2-(3,4-dimethoxyphenyl)-3,4-dihydro-, (S)-
Theoretical properties:
molecular_formula: C17H18O5
molecular_weight: 302.32 g/mol
exact_mass: 302.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diffutidin is an ether and a member of flavonoids.
wikipedia: Diffutidin is a flavan, a type of flavonoid. It can be found in Canscora diffusa.
Compound: SCHEMBL4740041
SMILES: O1c2c(c(O[C@@H]3OC([C@H](O)[C@@H]([C@@H]3O)O)CO)cc(c2)O)CC[C@H]1c4cc(OC)c(OC)cc4
InChIKey: ZNWIOJJMPZWSQO-VFAYYJTESA-N
Synonyms: SCHEMBL4740041
Theoretical properties:
molecular_formula: C23H28O10
molecular_weight: 464.5 g/mol
exact_mass: 464.16824709 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 147 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A  flavan glycoside that is (2<i>S</i>)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a β-<small>D</small>-glucopyranosyloxy group at position 5 respectively.
Compound: 1-NITROPYRENE
SMILES: O=[N+]([O-])c1c2c3c4c(cccc4ccc3cc1)cc2
InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N
Synonyms: 1-NITROPYRENE, 5522-43-0, 3-Nitropyrene, Pyrene, 1-nitro-, DTXSID6020983, TD1665I8Q4, NSC-81340, DTXCID40983, CHEBI:34107, NSC81340, RefChem:435072, 226-868-2, Pyrene, nitro-, NITROPYRENE, MFCD00004138, 63021-86-3, 1-NITROPYRENE (purity), CCRIS 455, Nitropyrene, 1-, HSDB 6980, EINECS 226-868-2, NSC 81340, BRN 1882811, 1-Nitropyrene [Nitroarenes], UNII-TD1665I8Q4, 1-Nitro-pyrene, 1-Nitropyrene, 99%, NCIOpen2_004479, 1-NITROPYRENE [HSDB], 1-NITROPYRENE [IARC], BIDD:ER0532, SCHEMBL339725, CHEMBL167395, orb2944929, SCHEMBL29450697, MSK4351, Tox21_200066, SBB058388, AKOS002384330, NCGC00164217-01, NCGC00164217-02, NCGC00257620-01, BS-17580, SY076165, CAS-5522-43-0, DB-019312, CS-0146183, N0419, NS00014599, ST45023843, D71007, F002604, 1-Nitropyrene, BCR(R) certified Reference Material, Q4545799, 5522-43-0(1-Nitropyrene); 42397-64-8(1,6-Dinitropy, Pyrene, 1-nitro-; 1-Nitropyrene; 3-Nitropyrene; NSC 81340
Theoretical properties:
molecular_formula: C16H9NO2
molecular_weight: 247.25 g/mol
exact_mass: 247.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow needles or prisms from ethanol
color: Yellow needles or prisms from ethanol
melting_point: 155 °C
solubility: Very soluble in diethyl ether; soluble in ethanol and benzene at 15 °C; soluble in toluene and tetrahydrofluorenone.
vapor_pressure: 0.00000006 [mmHg]
Descriptions:
pubchem: 1-Nitropyrene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).
chebi: A nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion,  it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine.
chembl: 1-NITROPYRENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Nitropyrene is a by-product of combustion and is the predominant nitrated polycyclic aromatic hydrocarbon (pyrene) emitted in a diesel engine.  1-Nitropyrene is listed as an IARC Group 2B carcinogen, indicating it is possibly carcinogenic to humans.
Compound: URB602
SMILES: O=C(OC1CCCCC1)Nc2cc(-c3ccccc3)ccc2
InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-N
Synonyms: URB602, DTXSID90450611, RefChem:933841, DTXCID40401431, 565460-15-3, Cyclohexyl [1,1'-biphenyl]-3-ylcarbamate, cyclohexyl biphenyl-3-ylcarbamate, URB-602, Cyclohexyl N-(3-phenylphenyl)carbamate, URB 602, MFCD08457914, CHEMBL77767, biphenyl-3-ylcarbamic acid cyclohexyl ester, B8371SFA9K, Carbamic acid, N-(1,1'-biphenyl)-3-yl-, cyclohexyl ester, Monoacylglycerol Lipase Inhibitor, URB602, Cyclohexyl [1,1-biphenyl]-3-ylcarbamate, UNII-B8371SFA9K, orb1304022, SCHEMBL4274165, Cyclohexylbiphenyl-3-ylcarbamate, CYCLOHEXYL N-{[1,1'-BIPHENYL]-3-YL}CARBAMATE, SCHEMBL29633028, URB602?, HHVUFQYJOSFTEH-UHFFFAOYSA-N, EX-A1228, BDBM50128581, s6550, AKOS016007303, CS-6057, AC-35409, AS-64744, URB602, >=98% (HPLC), DB-369962, HY-100792, Biphenyl-3-yl-carbamic acid cyclohexyl ester, NS00017929, W17072, Q7865593, N-[1,1'-biphenyl]-3-yl-carbamic acid, cyclohexyl ester
Theoretical properties:
molecular_formula: C19H21NO2
molecular_weight: 295.4 g/mol
exact_mass: 295.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 38.3 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: URB602 ([1,1'-biphenyl]-3-yl-carbamic acid, cyclohexyl ester) is a compound that has been found to inhibit hydrolysis of monoacyl glycerol compounds, such as 2-arachidonoylglycerol (2-AG) and 2-oleoylglycerol (2-OG). It was first described in 2003. A study  performed in 2005 found that the compound had specificity for metabolizing 2-AG over anandamide (another cannabinoid ligand) in rat brain presumably by inhibiting the enzyme monoacylglycerol lipase (MAGL), which is the primary metabolic enzyme of 2-AG. However, subsequent studies have shown that URB602 lacks specificity for MAGL inhibition in vitro.
Compound: 784138-08-5
SMILES: O=C(N1CC(N(C)CC1)C)c2c3c(c(OC)ccc3)n(c2)CC4CCCCC4
InChIKey: ONXJNAIZJKLJGA-UHFFFAOYSA-N
Synonyms: 784138-08-5, (+/-)-ORG 28611, [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(3,4-dimethylpiperazin-1-yl)methanone, [1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl](3,4-dimethyl-1-piperazinyl)-methanone, SCHEMBL5561736, DTXSID401024627, CO175174, NS00017636, [1-(cyclohexylmethyl)-7-methoxy-indol-3-yl]-(3,4-dimethylpiperazin-1-yl)methanone
Theoretical properties:
molecular_formula: C23H33N3O2
molecular_weight: 383.5 g/mol
exact_mass: 383.25727730 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 37.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Org 28312
SMILES: O=C(N1CC(N(C)C(C1)C)C)c2c3c(c(OC)ccc3)n(c2)CC4CCCCC4
InChIKey: DMYGECJTVMCGEP-UHFFFAOYSA-N
Synonyms: Org 28312, SCHEMBL5561629, Q7101735
Theoretical properties:
molecular_formula: C24H35N3O2
molecular_weight: 397.6 g/mol
exact_mass: 397.27292737 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 37.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Org 28312  is a drug developed by Organon International which acts as a potent cannabinoid receptor full agonist at both the CB1 and CB2 receptors. It was developed with the aim of finding a water-soluble cannabinoid agonist suitable for intravenous use as an analgesic, but did not proceed to human trials, with the related compound Org 28611 chosen instead due to its better penetration into the brain. The structure-activity relationships of these compounds have subsequently been investigated further leading to the development of a number of more potent analogues, derived by cyclisation around the indole or piperazine rings.
SMILES: O1c2c(c(c(O)c(c2C)C)C)CC[C@]1(CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)C
InChIKey: RZFHLOLGZPDCHJ-SAOMPGFLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from <em>Elaeis guineensis</em>.
Compound: 2-Nitrofluorene
SMILES: O=[N+]([O-])c1cc2c(-c3ccccc3C2)cc1
InChIKey: XFOHWECQTFIEIX-UHFFFAOYSA-N
Synonyms: 2-Nitrofluorene, 2-NITRO-9H-FLUORENE, 607-57-8, 9H-Fluorene, 2-nitro-, Fluorene, 2-nitro-, DTXSID2020971, 191LL4U4GZ, NSC-5182, DTXCID60971, CHEBI:1224, RefChem:477203, 210-138-5, MFCD00001117, CAS-607-57-8, CCRIS 1189, HSDB 2111, NSC 5182, EINECS 210-138-5, BRN 1877983, UNII-191LL4U4GZ, 2-nitrofluoren, AI3-08839, 2-Nitrofluorene, 98%, NITROFLUORENE, 2-, Oprea1_262781, 4-05-00-02149 (Beilstein Handbook Reference), BIDD:ER0571, SCHEMBL644332, CHEMBL351487, SCHEMBL5668320, SCHEMBL7419773, 2-NITROFLUORENE [IARC], SCHEMBL10573519, SCHEMBL29450702, WLN: L B656 HHJ ENW, MSK4346, NSC5182, Tox21_201765, Tox21_302770, 2-NITRO-9H-FLUORENE [HSDB], SBB067185, SC5033, STK755573, AKOS005615788, AC-4870, CS-W015056, DS-1243, FN62381, SB66914, NCGC00164223-01, NCGC00164223-02, NCGC00256317-01, NCGC00259314-01, SY100634, DB-050480, ST4029907, N0201, NS00022483, F079245, Q4596909, BRD-K88965984-001-01-2, InChI=1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H
Theoretical properties:
molecular_formula: C13H9NO2
molecular_weight: 211.22 g/mol
exact_mass: 211.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES
color: NEEDLES
melting_point: 316 °F (NTP, 1992)
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
vapor_pressure: 0.00000954 [mmHg]
Descriptions:
pubchem: 2-Nitrofluorene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).
chebi: A nitroarene that is  fluorene substituted by a nitro group at position 2.
chembl: 2-NITROFLUORENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Nitrofluorene is a by-product of combustion and is a nitrated polycyclic aromatic hydrocarbon (fluorene). 2-Nitrofluorene is listed as an IARC Group 2B carcinogen, indicating it is possibly carcinogenic to humans.
Compound: CYCLOHEPTANONE
SMILES: O=C1CCCCCC1
InChIKey: CGZZMOTZOONQIA-UHFFFAOYSA-N
Synonyms: CYCLOHEPTANONE, 502-42-1, Ketocycloheptane, Suberone, Suberon, Ketoheptamethylene, NSC-9471, DTXSID8060113, QH80295937, RefChem:129511, DTXCID7040788, 207-937-6, cycloheptan-1-one, CHEMBL18607, cycloheptanon, MFCD00004159, HSDB 2819, NSC 9471, EINECS 207-937-6, cyclo-heptanone, AI3-09538, UNII-QH80295937, Cycloheptanone, 98%, Cycloheptanone, 99%, WLN: L7VTJ, CYCLOHEPTANONE [MI], SCHEMBL6077, SCHEMBL64122, SCHEMBL6101053, SCHEMBL8054752, SCHEMBL9118315, SCHEMBL11285608, NSC9471, BDBM50028831, SBB060075, STL199038, AKOS000118914, EBC-613069, LS-13306, NS00032017, ST51046320, EN300-19194, D89253, F098940, Q413525, F0001-1310, Z104473100, InChI=1/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H
Theoretical properties:
molecular_formula: C7H12O
molecular_weight: 112.17 g/mol
exact_mass: 112.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 178.5-179.5 @ 760 MM HG
density: 0.9508 @ 20 °C/4 °C
solubility: INSOL IN WATER; SOL IN ETHER, VERY SOL IN ALCOHOL
Descriptions:
chembl: CYCLOHEPTANONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cycloheptanone, (CH2)6CO, is a cyclic ketone also referred to as suberone. It is a colourless volatile liquid.  Cycloheptanone is used as a precursor for the synthesis of pharmaceuticals.
Compound: Methyl azide
SMILES: [N+](=NC)=[N-]
InChIKey: PBTHJVDBCFJQGG-UHFFFAOYSA-N
Synonyms: Methyl azide, 624-90-8, DTXSID50211462, RefChem:1089542, DTXCID50133953, Azidomethane, Methane, azido-, CH3N3, SCHEMBL13435278, SCHEMBL15377230, SCHEMBL31619966, PBTHJVDBCFJQGG-UHFFFAOYSA-N, Q2504403
Theoretical properties:
molecular_formula: CH3N3
molecular_weight: 57.055 g/mol
exact_mass: 57.032697108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 14.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyl azide is an organic compound with the formula CH3N3. It is a white solid and it is the simplest organic azide.
Compound: 1-[(1s,2s)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-phenylpiperidin-4-ol
SMILES: Oc1ccc(C(O)C(N2CCC(O)(c3ccccc3)CC2)C)cc1
InChIKey: QEMSVZNTSXPFJA-UHFFFAOYSA-N
Synonyms: 1-[(1s,2s)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-phenylpiperidin-4-ol, traxoprodil(cp-101,606), SCHEMBL5517640, QEMSVZNTSXPFJA-UHFFFAOYSA-N, NHA59167, AKOS032947581, SB12104, LS-14798, 1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-1-propanol, 1-[2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-phenyl-piperidin-4-ol, racemic 1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-1-propanol
Theoretical properties:
molecular_formula: C20H25NO3
molecular_weight: 327.4 g/mol
exact_mass: 327.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 63.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cyclopropanol
SMILES: OC1CC1
InChIKey: YOXHCYXIAVIFCZ-UHFFFAOYSA-N
Synonyms: Cyclopropanol, 16545-68-9, TK7N9F9R3Y, DTXSID40167949, RefChem:129941, DTXCID7090440, 690-605-1, Hydroxycyclopropane, Cyclopropyl alcohol, MFCD19707103, C3H6O, UNII-TK7N9F9R3Y, SCHEMBL8610, SCHEMBL8611, SCHEMBL129884, SCHEMBL384242, SCHEMBL992022, SCHEMBL8434732, CHEBI:188444, YOXHCYXIAVIFCZ-UHFFFAOYSA-N, AKOS022183551, SB40661, SY028267, DB-050527, CS-0059134, EN300-100685, F389683, Q3560539
Theoretical properties:
molecular_formula: C3H6O
molecular_weight: 58.08 g/mol
exact_mass: 58.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclopropanol is a cyclopropane in which a hydrogen atom is replaced by a hydroxy group. It is an aliphatic alcohol and a member of cyclopropanes.
chebi: A cyclopropane in which a hydrogen atom is replaced by a hydroxy group.
wikipedia: Cyclopropanol is an organic compound with the chemical formula C3H6O. It contains a cyclopropyl group with a hydroxyl group attached to it. The compound is highly unstable due to the three-membered ring, and is susceptible to reactions that open the ring. It is highly prone to rearrangement, undergoing structural isomerization to form propanal. This property is useful synthetically: cyclopropanol can be used as a synthon for the homoenolate of propanal. The chemical is also useful as a reagent to introduce a cyclopropyl group into ester, sulfate, and amine linkages. The resulting cyclopropyl-containing compounds have been used in investigations of potential antiviral drugs and of modulators of protein trafficking.
Compound: PHENYL ISOCYANATE
SMILES: O=C=Nc1ccccc1
InChIKey: DGTNSSLYPYDJGL-UHFFFAOYSA-N
Synonyms: PHENYL ISOCYANATE, Isocyanatobenzene, 103-71-9, Benzene, isocyanato-, Phenylcarbimide, Carbanil, phenylisocyanate, Phenyl carbonimide, Fenylisokyanat, Isocyanic acid, phenyl ester, Mondur P, PhNCO, Karbanil, 196GO6BSOH, DTXSID5051521, CHEBI:53806, NSC-74454, RefChem:172961, DTXCID1030070, 203-137-6, isocyanato-benzene, NSC 74454, Karbanil [Czech], Fenylisokyanat [Czech], Isocyanic Acid Phenyl Ester, HSDB 5356, EINECS 203-137-6, UN2487, UNII-196GO6BSOH, phenyl isocynate, AI3-28250, phenyl-isocyanate, isocyanato benzene, Carba0, 1-isocyanatobenzene, 4-isocyanatobenzene, phenyl isocyanate, 14C-labeled cpd, Isocyanate, phenyl ester, BENZENE,ISOCYANATE, WLN: OCNR, Epitope ID:117716, EC 203-137-6, SCHEMBL5925, Phenyl isocyanate, >=98%, Phenyl ester of isocyanic acid, PHENYL ISOCYANATE [MI], SCHEMBL1479272, SCHEMBL2838749, SCHEMBL3587331, PHENYL ISOCYANATE [HSDB], 1,2-Diacylglycerol-LD-PI-pool, NSC74454, Phenyl isocyanate, p.a., 99.5%, BBL013184, STL163963, AKOS000119300, UN 2487, Phenyl isocyanate [UN2487]  [Poison], DB-013866, I0131, NS00010655, EN300-21290, Phenyl isocyanate, technical, >=98.0% (GC), Q408413, Phenyl isocyanate, for HPLC derivatization, >=99.0% (GC), InChI=1/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5
Theoretical properties:
molecular_formula: C7H5NO
molecular_weight: 119.12 g/mol
exact_mass: 119.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 29.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Acrid odor
boiling_point: 158-168 °C
melting_point: Freezing point: -30 °C
density: 1.08870 at 25.9 °C/4 °C; 1.0956 at 19.6 °C/4 °C; 1.092 at 15 °C/4 °C; 1.101 at 11.6 °C/4 °C
solubility: Decomposes in water, alcohol; very soluble in ether
flash_point: 132 °F (55.5 °C) (Open Cup)
vapor_pressure: 2.57 [mmHg]
Descriptions:
pubchem: Phenyl isocyanate is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as an allergen and a hapten. It is a member of benzenes and a member of isocyanates.
chebi: An isocyanate composed of a benzene ring bearing a single isocyanato substituent.
wikipedia: Phenyl isocyanate is an organic compound typically abbreviated PhNCO. The molecule consists of a phenyl ring attached to the isocyanate functional group.  It is a colourless liquid that reacts with water. Phenyl isocyanate has a strong odor and tearing vapours, therefore it has to be handled with care.  
Characteristic of other isocyanates, it reacts with amines to give ureas. Similarly, reacts with alcohols to form carbamates. 
It is used in addition with triethylamine to activate nitro groups to undergo (C,O) 1,3-dipolar cycloaddition (as opposed to O,O). The nitro group (RCH2NO2) is converted to oxime-like dimers in the reaction:

4 PhNCO + 2 RCH2NO2 → 2(PhNH)2CO + 2 CO2 + (RCNO)2