JAZL/ChemGist-CHON huggingface dataset:
Compound: Enterostatin
SMILES: O=C(N[C@H](C(=O)O)CCCN=C(N)N)[C@H]1N(C(=O)CNC(=O)[C@H]2N(C(=O)[C@@H](N)C)CCC2)CCC1
InChIKey: ITZMJCSORYKOSI-AJNGGQMLSA-N
Synonyms: Enterostatin, L-alanyl-L-prolylglycyl-L-prolyl-L-Arginine, C9R6HY7YRT, DTXSID20151927, RefChem:1084118, DTXCID1074418, 117830-79-2, APGPR Enterostatin, APGPR, ENTEROSTATIN, HUMAN, Enterostatin human, Ala-pro-gly-pro-arg, CLAP, Enterostatin(human,mouse,rat), Procolipase activation peptide, Alanyl-prolyl-glycyl-prolyl-arginine, UNII-C9R6HY7YRT, H-Ala-Pro-Gly-Pro-Arg-OH, Enterostatin, human, mouse, rat, (2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid, Enterostatin(human), L-Arginine, N2-(1-(N-(1-L-alanyl-L-prolyl)glycyl)-L-prolyl)-, H-APGPR-OH, C21H36N8O6, orb1679499, SCHEMBL29376357, SCHEMBL29973029, CHEBI:89430, ITZMJCSORYKOSI-AJNGGQMLSA-N, HY-P1067, MFCD00133052, Enterostatin human, >=97% (HPLC), AKOS024457717, AS-76122, FE109830, DB-220816, CS-0026705, Enterostatin (human, mouse, rat) acetate salt, A11928, Q5380242, N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine, (2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid, (2S)-2-{[(2S)-1-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid
Theoretical properties:
molecular_formula: C21H36N8O6
molecular_weight: 496.6 g/mol
exact_mass: 496.27578090 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 35
topological_polar_surface_area: 227 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: APGPR Enterostatin is a peptide.
wikipedia: Enterostatin is a pentapeptide derived from a proenzyme in the gastrointestinal tract called procolipase. It reduces food intake, in particular fat intake, when given peripherally or into the brain.
Compound: fulvalene
SMILES: C1(=C2C=CC=C2)C=CC=C1
InChIKey: XEOSBIMHSUFHQH-UHFFFAOYSA-N
Synonyms: fulvalene, bicyclopentadienylidene, Pentafulvalene, fulvaleno, Fulvalen, 91-12-3, V2K3QQS6YW, [5,5']bicyclopentadienylidene, 1,1'-Bi(cylopentadienylidene), 5-(2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene, BI-2,4-cyclopentadien-1-ylidene, 1,1'-bi[cylopentadienylidene], 1,1'-bi(cyclopenta-2,4-dien-1-ylidene), 1,3-Cyclopentadiene, 5-(2,4-cyclopentadien-1-ylidene)-, CHEBI:51994, DTXSID10447902, (5,5')bicyclopentadienylidene, [1,1'-bi(cyclopentylidene)]-2,2',4,4'-tetraene, 1,1'-bi(cyclopentadienylidene), 1,1'-bi[cyclopentadienylidene], (1,1'-bi(cyclopentylidene))-2,2',4,4'-tetraene, Bicyclopentyliden-2,4,2',4'-tetraene, RefChem:141627, DTXCID10398723, UNII-V2K3QQS6YW, 5-cyclopenta-2,4-dien-1-ylidenecyclopenta-1,3-diene, SCHEMBL300801, Q415358
Theoretical properties:
molecular_formula: C10H8
molecular_weight: 128.17 g/mol
exact_mass: 128.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fulvalene is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a cyclic hydrocarbon and a member of fulvalenes.
chebi: A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups.
wikipedia: Fulvalene (bicyclopentadienylidene) is the member of the fulvalene family with the molecular formula C10H8.  It is of theoretical interest as one of the simplest non-benzenoid conjugated hydrocarbons.  Fulvalene is an unstable isomer of the more common benzenoid aromatic compounds naphthalene and azulene. Fulvalene consists of two 5-membered rings, each with two double bonds, joined by yet a fifth double bond.  It has D2h symmetry.
Compound: NITROETHANE
SMILES: O=[N+]([O-])CC
InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N
Synonyms: NITROETHANE, Ethane, nitro-, 79-24-3, Nitroethan, Nitroetan, DTXSID8020969, 6KEL3ZAU0V, NSC-8800, DTXCID80969, CHEBI:16268, RefChem:6065, 201-188-9, 1-Nitroethane, C2H5NO2, Nitroetan [Polish], CAS-79-24-3, CCRIS 3088, HSDB 105, NSC 8800, EINECS 201-188-9, UNII-6KEL3ZAU0V, UN2842, Nitroparaffin, nitro ethane, AI3-00110, Nitro-Ethane, 1-Nitroethane #, NIE, Nitroethane, 97%, NITROETHANE [MI], NITROETHANE [HSDB], EC 201-188-9, SCHEMBL9731, SCHEMBL9732, WLN: WN2, SCHEMBL35035, CHEMBL15625, SCHEMBL5146446, NSC8800, UYB80204, Tox21_202217, Tox21_302823, STL185643, AKOS000120906, Nitroethane, ReagentPlus(R), 99.5%, UN 2842, Nitroethane, reagent grade, >=98.0%, NCGC00091797-01, NCGC00091797-02, NCGC00256603-01, NCGC00259766-01, N0198, Nitroethane [UN2842]  [Flammable liquid], NS00008597, C01837, Q417316, InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H
Theoretical properties:
molecular_formula: C2H5NO2
molecular_weight: 75.07 g/mol
exact_mass: 75.032028402 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: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Moderate to strong disagreeable odor
boiling_point: 239 °F at 760 mmHg (NTP, 1992)
melting_point: -130 °F (NTP, 1992)
density: 1.05 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Slightly soluble (NTP, 1992)
flash_point: 106 °F (NTP, 1992)
vapor_pressure: 21 mmHg at 77 °F (NIOSH, 2024)
Descriptions:
pubchem: Nitroethane is a nitroalkane that is ethane substituted by a nitro group. It is a tautomer of an aci-nitroethane.
chebi: A nitroalkane that is ethane substituted by a nitro group.
chembl: NITROETHANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitroethane is an organic compound having the chemical formula C2H5NO2.  Similar in many regards to nitromethane, nitroethane is an oily liquid at standard temperature and pressure.  Pure nitroethane is colorless and has a fruity odor.
Compound: Troxacitabine
SMILES: O=c1nc(N)ccn1[C@H]2O[C@@H](CO)OC2
InChIKey: RXRGZNYSEHTMHC-BQBZGAKWSA-N
Synonyms: Troxacitabine, 145918-75-8, Troxatyl, Bch-4556, L-Oddc, (-)-ODDC, Troxacitabina, 60KQZ0388Y, 2(1H)-Pyrimidinone, 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-, (2S-cis)-4-Amino-1-(2-(hydroxymethyl)-1,3-dioxolan-4-yl)-2(1H)-pyrimidinone, Hmd-cytosine, 2(1H)-Pyrimidinone, 4-amino-1-((2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl)-, beta-L-Dioxolane-cytidine, 1-(2-(Hydroxymethyl)-1,3-dioxolan-4-yl)cytosine, DTXCID8028717, troxacitabinum, RefChem:933581, 2S(-)-cis-HMD-cytosine, 2R(-)-trans-HMD-cytosine, 4-amino-1-((2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl)-1,2-dihydropyrimidin-2-one, DTXSID2048791, 4-amino-1-((2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl)pyrimidin-2(1H)-one, 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one, Lamivudine EP impurity I, cis-Dioxolane-C, (-)-1-((2S,4S)-2-(Hydroxymethyl)-1,3-dioxolan-4-yl)cytosine, 145511-98-4, 4-Amino-1-[(2s,4s)-2-(Hydroxymethyl)-1,3-Dioxolan-4-Yl]pyrimidin-2(1h)-One, Lamivudine impurity i, (-)-Occc, Troxacitabine [USAN:INN], UNII-60KQZ0388Y, NSC668281, 4-Amino-1-(cis-2-(hydroxymethyl)-1,3-dioxolan-4-yl)pyrimidin-2(1H)-one, (-)-BCH 204, Lamivudine impurity i rs, TROXACITABINE [MI], (-)-L-.b.-DioxolaneC, TROXACITABINE [INN], Troxacitabine (USAN/INN), TROXACITABINE [USAN], SCHEMBL18548, ((-))-OddC, TROXACITABINE [WHO-DD], CHEMBL359164, SCHEMBL27613458, CHEBI:134886, rel-4-Amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2(1H)-pyrimidinone, (-)-L-.beta.-Dioxolane-cytosine, AKOS015967351, DB04961, NT29825, HY-13770, LAMIVUDINE IMPURITY I [EP IMPURITY], CS-0007785, LAMIVUDINE IMPURITY I [USP IMPURITY], NS00068705, D06255, F555895, F622816, Q7846702, (-)-(2S,4S)-1-[2-Hydroxymethyl)-1,3-dioxolan-4-yl]cytosine, (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROXATYL, 2(1H)-Pyrimidinone, 4-amino-1-(-2-(hydroxymethyl)-1,3-dioxolan-4-yl)-, (2S-cis)-, 126652-17-3, LTT
Theoretical properties:
molecular_formula: C8H11N3O4
molecular_weight: 213.19 g/mol
exact_mass: 213.07495584 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 97.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Troxacitabine is a nucleobase-containing molecular entity and a carbohydrate derivative.
chembl: TROXACITABINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Troxacitabine (brand name Troxatyl) is a nucleoside analogue with anticancer activity. Its use is being studied in patients with refractory lymphoproliferative diseases.
Compound: DIPHENYLACETYLENE
SMILES: C(#Cc1ccccc1)c2ccccc2
InChIKey: JRXXLCKWQFKACW-UHFFFAOYSA-N
Synonyms: DIPHENYLACETYLENE, 501-65-5, Tolan, Diphenylethyne, Tolane, 1,2-Diphenylacetylene, 2-phenylethynylbenzene, Biphenylacetylene, Benzene, 1,1'-(1,2-ethynediyl)bis-, 1,1'-ethyne-1,2-diyldibenzene, Y70JA8HB75, CHEBI:51579, NSC-5185, DTXSID4060109, RefChem:134661, DTXCID3040778, 207-926-6, 1,2-diphenylethyne, diphenyl acetylene, Ethyne, diphenyl-, (2-phenylethynyl)benzene, Acetylene, diphenyl-, (Phenylethynyl)benzene, MFCD00004786, NSC 5185, 25989-14-4, sym-Diphenylacetylene, Diphenylacetylene, 98%, UNII-Y70JA8HB75, Diphenyacethylene, diphenyl-acetylene, Biphenyl acetylene, EINECS 207-926-6, AI3-04360, (Phenylethynyl)benzene #, TOLAN [MI], SCHEMBL49163, SCHEMBL68254, CHEMBL223309, SCHEMBL1822569, SCHEMBL2188836, SCHEMBL11883827, 1-(2-phenyl-1-ethynyl)benzene, NSC5185, Benzene,1'-(1,2-ethynediyl)bis-, 1,1'-(Ethyne-1,2-diyl)dibenzene, BDBM50476289, SBB060478, STL453635, AKOS004901131, CS-W017313, FD10621, FS70534, 1,1-(1,2-ETHYNEDIYL)BISBENZENE, AC-18803, AS-56973, SY012762, DB-004031, D0871, NS00032006, ST50826775, EN300-19945, F464554, Q902100, InChI=1/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10
Theoretical properties:
molecular_formula: C14H10
molecular_weight: 178.23 g/mol
exact_mass: 178.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Biphenylacetylene is an arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has a role as a fluorochrome. It is a member of benzenes and an arylacetylene.
chebi: An  arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups.
chembl: DIPHENYLACETYLENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenylacetylene is the chemical compound C6H5C≡CC6H5. The molecule consists of two phenyl groups attached to a C2 unit. A colorless solid, it is used as a building block in organic synthesis and as a ligand in organometallic chemistry.
Compound: Dimethyl acetylenedicarboxylate
SMILES: O=C(OC)C#CC(=O)OC
InChIKey: VHILMKFSCRWWIJ-UHFFFAOYSA-N
Synonyms: Dimethyl acetylenedicarboxylate, 762-42-5, 2-Butynedioic acid, dimethyl ester, Dimethyl 2-butynedioate, Bis(methoxycarbonyl)acetylene, 1,2-Bis(methoxycarbonyl)acetylene, Di(carbomethoxy)acetylene, Acetylenedicarboxylic acid dimethyl ester, Dimethyl ethynedicarboxylate, Acetylenedicarboxylic acid, dimethyl ester, 1,2-Bis(methoxycarbonyl)ethyne, 7HZA2PL15F, NSC-14912, NSC-101119, 2-Butynedioic acid, 1,4-dimethyl ester, DTXSID0061088, RefChem:552497, DTXCID7047857, 212-098-4, dimethyl but-2-ynedioate, Dimethyl butynedioate, 1,4-dimethyl but-2-ynedioate, But-2-ynedioic acid dimethyl ester, DMAD, Methyl acetylenedicarboxylate, MFCD00008456, Butynedioic acid dimethyl ester, Dimethylacetylenedicarboxylate, dimethylacetylene dicarboxylate, dimethyl acetylene dicarboxylate, Pentaacetyl-5-thioglucose, dimethyl but-2-yne-1,4-dioate, Dimethyl acetylenedicarboxylic acid, EINECS 212-098-4, NSC 14912, UNII-7HZA2PL15F, BRN 0607063, 2-butynedioic acid dimethyl ester, dicarbomethoxyacetylene, dimethyl-2-butynedioate, dimethylbut-2-ynedioate, Bis(carbomethoxy)acetylene, dimethylacetylendicarboxylate, dimethyl ethyne dicarboxylate, Dimethyl butyne-1,4-dioate, WLN: 1OV1UU1VO1, dimethyl acetylendicarboxylate, SCHEMBL25706, 4-02-00-02291 (Beilstein Handbook Reference), dimethyl-acetylenedicarboxylate, dimethylacetylene-dicarboxylate, dimethyl acetylene-dicarboxylate, dimethyl acetylenedicarboxy-late, dimethyl-acetylene dicarboxylate, CHEMBL3248452, CS-D0471, Dimethyl 1,2-acetylenedicarboxylate, NSC14912, STR01625, BBL036264, Dimethyl acetylenedicarboxylate, 99%, EBC-03116, NSC101119, SBB065774, STL185544, AKOS009028881, FD10835, NCGC00165984-01, acetylene dicarboxylic acid dimethyl ester, acetylene-dicarboxylic acid dimethyl ester, acetylene dicarboxylic acid, dimethyl ester, DB-056040, A0090, NS00020884, ST51038559, EN300-19219, F30113, F049730, Q904788, F0001-1934, Z104473200, Dimethyl but-2-ynedioate,But-2-ynedioic acid dimethyl ester, InChI=1/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H
Theoretical properties:
molecular_formula: C6H6O4
molecular_weight: 142.11 g/mol
exact_mass: 142.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 52.6 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: Dimethyl acetylenedicarboxylate (DMAD) is an organic compound with the formula CH3O2CC2CO2CH3. It is a di-ester in which the ester groups are conjugated with a C-C triple bond.  As such, the molecule is highly electrophilic, and is widely employed as a dienophile in cycloaddition reactions, such as the Diels-Alder reaction.  It is also a potent Michael acceptor. This compound exists as a colorless liquid at room temperature. This compound was used in the preparation of nedocromil.
SMILES: O=C(O[C@@H]1C2CCN(C1)CC2)N3[C@H](c4c(cccc4)CC3)c5ccccc5
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: SOLIFENACIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C1)O)CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ALPROSTADIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: ACETYLENE
SMILES: [C]#C
InChIKey: XEHVFKKSDRMODV-UHFFFAOYSA-N
Synonyms: ACETYLENE, Ethyne, Narcylen, Ethine, Acetylen, Vinylene, 74-86-2, OC7TV75O83, DTXSID6026379, CHEBI:27518, acetylene;ethyne, RefChem:109145, DTXCID906379, 200-816-9, Azetylen, C2H2, Ethin, CH#CH, HC#CH, ACETYLENE (1,2-13C2), ACETYLENE (D1), [CH(CH)], Ethenylene, HSDB 166, EINECS 200-816-9, UN1001, UNII-OC7TV75O83, Dicarbon, Welding Gas, Acetylene, dissolved, Carbon (C2), Acetylene [WHO-DD], ACETYLENE [MI], ACETYLENE [HSDB], SCHEMBL428, EC 200-816-9, SCHEMBL3626, SCHEMBL65316, CHEMBL116336, c0526, UN 1001, 60382-96-9, NS00001585, C01548, Acetylene, dissolved [UN1001]  [Flammable gas], Q133145, Q3591986
Theoretical properties:
molecular_formula: C2H2
molecular_weight: 26.04 g/mol
exact_mass: 26.0156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 2
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas ... [Note: Shipped under pressure dissolved in acetone]
color: Colorless gas ... [Note: Shipped under pressure dissolved in acetone]
odor: Not unpleasant odor unless impure (due to phosphine)
boiling_point: -119 °F at 760 mmHg (USCG, 1999)
melting_point: -119 °F (Sublimes) (NIOSH, 2024)
density: 0.613 at -112 °F (USCG, 1999) - Less dense than water; will float
solubility: 2 % (NIOSH, 2024)
flash_point: 0 °F
vapor_pressure: 44.2 atm (NIOSH, 2024)
Descriptions:
pubchem: Acetylene is a gas molecular entity, an alkyne and a terminal acetylenic compound.
wikipedia: Acetylene (systematic name: ethyne) is a chemical compound with the formula C2H2 and structure HC≡CH. It is a hydrocarbon and the simplest alkyne. This colorless gas is widely used as a fuel and a chemical building block. It is unstable in its pure form and thus is usually handled as a solution. Pure acetylene is odorless, but commercial grades usually have a marked odor due to impurities such as divinyl sulfide and phosphine.
As an alkyne, acetylene is unsaturated because its two carbon atoms are bonded together in a triple bond. The carbon–carbon triple bond places all four atoms in the same straight line, with CCH bond angles of 180°. The triple bond in acetylene results in a high energy content that is released when acetylene is burned.
SMILES: O=C(O)/C=C/CCCCCCCCC(=O)O
InChIKey: MAZWDMBCPDUFDJ-VQHVLOKHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone.
chembl: TRAUMATIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCCCCCCC/C=C/C=O
InChIKey: INMKWUNQKOWGEZ-VQHVLOKHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monounsaturated fatty acid comprising dodecanoic acid having a <i>trans</i>-double bond at the 10-position and a 12-oxo group.
Compound: kyotorphin
SMILES: O=C(O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCCN=C(N)N
InChIKey: JXNRXNCCROJZFB-RYUDHWBXSA-N
Synonyms: kyotorphin, 70904-56-2, Tyr-arg, L-Arginine, N2-L-tyrosyl-, 02N30CW3X0, CHEBI:17537, DTXSID40221136, (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid, (2S)-2-(((2S)-2-amino-3-(4-hydroxyphenyl)propanoyl)amino)-5-(diaminomethylideneamino)pentanoic acid, RefChem:924309, DTXCID40143627, L-Tyrosyl-L-arginine, Kiotorphin, L-Arginine, L-tyrosyl-, H-Tyr-Arg-OH, Kyotorphin acetate salt, (S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-5-guanidinopentanoic acid, Arginine, N2-tyrosyl-, L-Araginine, L-tyrosyl-, UNII-02N30CW3X0, Tyr-arg;L-Tyrosyl-L-arginine;Kiotorphin, Tyr-Arg-OH, MFCD00076700, DIPEPTIDE-1, H-YR-OH, SCHEMBL28292, N(2)-L-tyrosyl-L-arginine, SCHEMBL248289, CHEMBL273521, orb3029176, JXNRXNCCROJZFB-RYUDHWBXSA-N, EX-A12211, AKOS028112579, NCGC00163207-01, FK108084, MS-25121, DB-220828, HY-122381, CS-0084939, NS00122717, C02993, G12243, L-Tyrosyl-N~5~-(diaminomethylidene)-L-ornithine, Q408314, (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoic acid, (S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-5-guanidinopentanoicacid
Theoretical properties:
molecular_formula: C15H23N5O4
molecular_weight: 337.37 g/mol
exact_mass: 337.17500423 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 24
topological_polar_surface_area: 177 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tyr-Arg is a dipeptide composed of L-tyrosine and L-arginine joined by a peptide linkage. It is a conjugate base of a L-tyrosiniumyl-L-arginine(1+).
chebi: A dipeptide composed of <small>L</small>-tyrosine and <small>L</small>-arginine joined by a peptide linkage.
chembl: KYOTORPHIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kyotorphin (L-tyrosyl-L-arginine) is a neuroactive dipeptide which plays a role in pain regulation in the brain. It was first isolated from bovine brain, by Japanese scientists in 1979. Kyotorphin was named for the site of its discovery, Kyoto, Japan and because of its morphine- (or endorphin-) like analgesic activity. Kyotorphin has an analgesic effect, but it does not interact with the opioid receptors. Instead, it acts by releasing met-enkephalin and stabilizing it from degradation. It may also possess properties of neuromediator/neuromodulator. It has been shown that kyotorphin is present in the human cerebrospinal fluid and that its concentration is lower in patients with persistent pain.
Compound: TUFTSIN
SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)N)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)C)CCCCN)CCC1
InChIKey: IESDGNYHXIOKRW-YXMSTPNBSA-N
Synonyms: TUFTSIN, 9063-57-4, L-threonyl-l-LYSYL-l-prolyl-l-arginine, QF5336J16C, DTXSID901336069, L-Arginine, N2-(1-(N2-L-threonyl-L-lysyl)-L-prolyl)-, Taftsin, L-Arginine, N2-[1-(N2-L-threonyl-L-lysyl)-L-prolyl]-, RefChem:192476, L-THR-L-Lys-L-pro-L-arg, DTXCID801349742, (2S)-2-(((2S)-1-(6-amino-2-(((2S,3R)-2-amino-3-hydroxybutanoyl)amino)hexanoyl)pyrrolidine-2-carbonyl)amino)-5-(diaminomethylideneamino)pentanoic acid, (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid, CHEMBL4563222, Tuftsin Diacetate, 72103-53-8, UNII-QF5336J16C, NSC341953, H-TKPR-OH, TUFTSIN [MI], TUFTSIN [MART.], H-Thr-Lys-Pro-Arg-OH, Threonyllysylprolyl-N~5~-(diaminomethylidene)ornithine, orb1685457, SCHEMBL1247799, Thr-Lys-Pro-Arg; L-Threonyl-L-lysyl-L-prolyl-L-arginine, IESDGNYHXIOKRW-YXMSTPNBSA-N, HY-P0240, BDBM50534027, 111610-67-4, DA-58805, FT109439, MS-29297, DB-222225, NS00122191, Q414250, (2S)-2-[[(2S)-1-[(2S)-6-AMINO-2-[[(2S,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBONYL]AMINO]-5-(DIAMINOMETHYLIDENEAMINO)PENTANOIC ACID, (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid
Theoretical properties:
molecular_formula: C21H40N8O6
molecular_weight: 500.6 g/mol
exact_mass: 500.30708103 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 15
heavy_atom_count: 35
topological_polar_surface_area: 252 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tuftsin is a tetrapeptide (Thr-Lys-Pro-Arg, TKPR) located in the Fc-domain of the heavy chain of immunoglobulin G (residues 289-292). It has an immunostimulatory effect. It is named for Tufts University where it was first discovered in 1983.