JAZL/ChemGist-CHON huggingface dataset:
Compound: 408530-29-0
SMILES: O=c1oc2c(c(OC)cc3c2C4C=COC4O3)c5c1C(=O)CC5
InChIKey: OQIQSTLJSLGHID-UHFFFAOYSA-N
Synonyms: 408530-29-0, DTXSID70873006, 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, RefChem:935797, DTXCID3035, 4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione, 4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione, Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a.alpha.,9a.alpha.-tetrahydro-4-methoxy-, Aflatoxin B, Aflatoxin B1-13C-d3, orb320246, SCHEMBL126479, SCHEMBL29359202, CHEBI:125421, OQIQSTLJSLGHID-UHFFFAOYSA-N, LMPK10000006, LSM-36909, C06800, E80604, BRD-A61273891-001-01-6, Q27216039, (6aR-cis)-2,3,6a,9a-Tetrahydro-4-methoxycyclopenta- [c]furo[3',2':4,5]furo[2,3-h][1]-benzopyran-1,11-dione, {Cyclopenta[c]furo[3',} {2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,} 2,3,6a.alpha., 9a.alpha.-tetrahydro-4-methoxy-, {Cyclopenta[c]furo[3',2':4,} {5]furo[2,3-h][1]benzopyran-1,11-dione,} 2,3,6a, 9a-tetrahydro-4-methoxy-, {Cyclopenta[c]furo[3',2':4,} {5]furo[2,3-h][1]benzopyran-1,11-dione,} 2,3,6a, 9a-tetrahydro-4-methoxy-, (6aR-cis)-, 1-Cyclopentene-1-carboxylic acid, 2-(3a,8a-dihydro-4-hydroxy-6-methoxyfuro[2,3-b]benzofuran-5-yl)-5-oxo-, .delta.-lactone
Theoretical properties:
molecular_formula: C17H12O6
molecular_weight: 312.27 g/mol
exact_mass: 312.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 71.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LSM-36909 is a member of coumarins.
wikipedia: The following is a partial list of minor planets, running from minor-planet number 408001 through 409000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: Deltic acid
SMILES: O=c1c(O)c1O
InChIKey: SPXGBDTUWODGLI-UHFFFAOYSA-N
Synonyms: Deltic acid, 1,2-Dihydroxycyclopropene-3-one, 54826-91-4, 2,3-Dihydroxy-2-cyclopropen-1-one, 2,3-dihydroxycycloprop-2-en-1-one, dihydroxycyclopropenone, EQ4CJ53JF9, SCHEMBL3058655, DTXSID40470465, 2-Cyclopropen-1-one, 2,3-dihydroxy-, DB-291021, Q2823256
Theoretical properties:
molecular_formula: C3H2O3
molecular_weight: 86.05 g/mol
exact_mass: 86.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Deltic acid (also known as dihydroxycyclopropenone or trianglic acid) is a chemical substance with the chemical formula C3O(OH)2. It can be viewed as a ketone and double enol of cyclopropene. At room temperature, it is a stable white solid, soluble in diethyl ether, that decomposes (sometimes explosively) between 140 °C and 180 °C, and reacts slowly with water.
Compound: 16005-17-7
SMILES: OC#CO
InChIKey: ZUQAPLKKNAQJAU-UHFFFAOYSA-N
Synonyms: 16005-17-7, Acetylene glycol, RefChem:1076023, Acetylenediol, dihydroxyacetylene, Ethyne-1,2-diol, acetylene diol, 1,2-Acetylenediol, SCHEMBL66494, SCHEMBL12004166, ZUQAPLKKNAQJAU-UHFFFAOYSA-N, DTXSID601028556, Q2758601
Theoretical properties:
molecular_formula: C2H2O2
molecular_weight: 58.04 g/mol
exact_mass: 58.005479302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Acetylenediol, or ethynediol, is a chemical substance with formula HO−C≡C−OH (an ynol).  It is the diol of acetylene.  Acetylenediol is unstable in the condensed phase, although its tautomer glyoxal (CHO)2 is well known.
Compound: 4-Ethoxyamphetamine
SMILES: O(c1ccc(CC(N)C)cc1)CC
InChIKey: CCAMEVFYMFXHEN-UHFFFAOYSA-N
Synonyms: 4-Ethoxyamphetamine, 1-(4-ethoxyphenyl)propan-2-amine, dl-p-Ethoxyamphetamine, 129476-58-0, C1417507NO, DTXSID40926412, RefChem:98834, DTXCID301355227, 4-ETHOXY-ALPHA-METHYLBENZENEETHANAMINE, CHEMBL161985, 1-(4-ethoxyphenyl)prop-2-ylamine, 135014-85-6, UNII-C1417507NO, Benzeneethanamine, 4-ethoxy-alpha-methyl-, (+-)-, SCHEMBL2553013, SCHEMBL17045244, CCAMEVFYMFXHEN-UHFFFAOYSA-N, BDBM50005270, 1-(4-Ethoxyphenyl)-2-propanamine #, AKOS000155579, AKOS016298265, AKOS017269155, 4-ETHOXYAMPHETAMINE, (+/-)-, PD178987, 2-(4-Ethoxy-phenyl)-1-methyl-ethylamine, ST50529946, 4-ETHOXY-.ALPHA.-METHYLBENZENEETHANAMINE, BENZENEETHANAMINE, 4-ETHOXY-.ALPHA.-METHYL-, Q7133613
Theoretical properties:
molecular_formula: C11H17NO
molecular_weight: 179.26 g/mol
exact_mass: 179.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 35.3 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: MEM, also known as 2,5-dimethoxy-4-ethoxyamphetamine or as TMA2-4-EtO, is a psychedelic drug of the phenethylamine, amphetamine, and DOx families related to TMA-2. It is the analogue of TMA-2 in which the methoxy group at the 4 position has been replaced with an ethoxy group. The drug was first described in the scientific literature by Alexander Shulgin by 1968.
Compound: 2,3,3-TRIMETHYLPENTANE
SMILES: C(C(C)C)(CC)(C)C
InChIKey: OKVWYBALHQFVFP-UHFFFAOYSA-N
Synonyms: 2,3,3-TRIMETHYLPENTANE, 560-21-4, Pentane, 2,3,3-trimethyl-, J62AAG7FN0, NSC-77447, EINECS 209-207-2, NSC 77447, UNII-J62AAG7FN0, BRN 1696865, NSC77447, 233-Trimethylpentane, Pentane,3,3-trimethyl-, 2,3,3-trimethyl-pentane, 4-01-00-00445 (Beilstein Handbook Reference), SCHEMBL100145, SCHEMBL135476, SCHEMBL216168, SCHEMBL216169, SCHEMBL232207, SCHEMBL449072, SCHEMBL844857, SCHEMBL1402275, SCHEMBL2448624, DTXSID2060333, SCHEMBL20530415, CHEBI:143849, C2H5C(CH3)2CH(CH3)2, MFCD00048622, AKOS006272081, SY424233, NS00022382, EN300-7587535, Q2813772, Z1198148974
Theoretical properties:
molecular_formula: C8H18
molecular_weight: 114.23 g/mol
exact_mass: 114.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 27.0 [mmHg]
Descriptions:
pubchem: 2,3,3-trimethylpentane is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a mammalian metabolite, a bacterial metabolite and a human metabolite. It is a volatile organic compound and an alkane.
chebi: A branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3.
wikipedia: 2,2,4-Trimethylpentane, also known as isooctane or iso-octane, is an organic compound with the formula (CH3)3CCH2CH(CH3)2. It is one of several isomers of octane (C8H18). This particular isomer is the standard 100 point on the octane rating scale (the zero point is n-heptane). It is an important component of gasoline, frequently used in relatively large proportions (around 10%) to increase the knock resistance of fuel.
Strictly speaking, if the standard meaning of "iso" is followed, the name isooctane should be reserved for the isomer 2-methylheptane. However, 2,2,4-trimethylpentane is by far the most important isomer of octane and historically it has been assigned this name.
Compound: SCHEMBL23659223
SMILES: O=C(NCC(=O)OCC)[C@@H]1N(C(=O)Cc2ccccc2)CCC1
InChIKey: PJNSMUBMSNAEEN-CQSZACIVSA-N
Synonyms: SCHEMBL23659223, 1-(2-Phenylacetyl)-L-prolyl-glycine ethyl ester
Theoretical properties:
molecular_formula: C17H22N2O4
molecular_weight: 318.4 g/mol
exact_mass: 318.15795719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 75.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1N(C(c2ccc(OC)cc2)CC3C1C(=NO3)c4ccncc4)C
InChIKey: DOWJYXHCYHWQSI-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C19H19N3O3
molecular_weight: 337.4 g/mol
exact_mass: 337.14264148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 64 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 2-NITROBENZALDEHYDE
SMILES: O=[N+]([O-])c1c(cccc1)C=O
InChIKey: CMWKITSNTDAEDT-UHFFFAOYSA-N
Synonyms: 2-NITROBENZALDEHYDE, 552-89-6, o-Nitrobenzaldehyde, Benzaldehyde, 2-nitro-, Benzaldehyde, o-nitro-, 2-Nitro-benzaldehyde, ortho-nitrobenzaldehyde, DTXSID0022060, 48B18Q9B8E, NSC-5713, CCRIS-2322, DTXCID002060, CHEBI:66927, RefChem:88705, 209-025-3, Nitrobenzaldehyde, nitro benzaldehyde, MFCD00007132, 1-FORMYL-2-NITROBENZENE, 2-FORMYLNITROBENZENE, CCRIS 2322, NSC 5713, EINECS 209-025-3, nitrobenzaldehye, AI3-02415, o-nitrobenzaldehyd, 2-nitrobezaldehyde, 2-nitrobenzaldehvde, orthonitrobenzaldehyde, o-nitrobenz- aldehyde, Benzaldehyde 2-nitro-, 2-formyl-3-nitrobenzene, EC 209-025-3, 2-Nitrobenzaldehyde, 98%, SCHEMBL5654, 2-Nitrobenzenecarboxyaldehyde, SCHEMBL25310, NITROBENZALDEHYDE, 2-, UNII-48B18Q9B8E, 2-Nitrobenzaldehyde, 99.0%, CHEMBL166559, orb1986761, SCHEMBL18896991, SCHEMBL27347039, SCHEMBL29672618, NSC5713, STR01350, Tox21_202929, BBL023492, CX1109, SBB040201, STL185565, AKOS000118969, AKOS025395656, CS-W007454, FN37099, HY-W007454, MSK000628-100A, PS-5294, MSK000628-1000A, NCGC00260475-01, BP-10099, CAS-552-89-6, SY001405, DB-024130, N0130, NS00006033, ST50213342, EN300-18099, AH-214/25003638, F079134, Q1055849, Z57162107, 2-Nitrobenzaldehyde Solution in Acetonitrile, 1000ug/mL, 2-Nitrobenzaldehyde Solution in Acetonitrile, 100ug/mL, F1294-0142, InChI=1/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5
Theoretical properties:
molecular_formula: C7H5NO3
molecular_weight: 151.12 g/mol
exact_mass: 151.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 62.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.
chebi: Benzaldehyde substituted at the <em>ortho</em>-position with a nitro group.
chembl: 2-NITROBENZALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Nitrobenzaldehyde is an organic compound with the formula O2NC6H4CHO.  It is one of three isomers of nitrobenzaldehyde. It contains a nitro group adjacent to the formyl group.
Compound: 3-NITROBENZALDEHYDE
SMILES: O=[N+]([O-])c1cc(ccc1)C=O
InChIKey: ZETIVVHRRQLWFW-UHFFFAOYSA-N
Synonyms: 3-NITROBENZALDEHYDE, 99-61-6, m-Nitrobenzaldehyde, Benzaldehyde, 3-nitro-, meta-nitrobenzaldehyde, DTXSID8049383, G4O92KO71Z, NSC-5504, DTXCID5029342, RefChem:95017, 202-772-6, 3-Formylnitrobenzene, 5-Nitrobenzaldehyde, Benzaldehyde, m-nitro-, 3-nitro-benzaldehyde, MFCD00007249, 3-Nitrobenzenecarboxaldehyde, CCRIS 1784, NSC 5504, EINECS 202-772-6, UNII-G4O92KO71Z, AI3-08906, M-Nitrobenzldehyde, 3-nitrobenzaldehyle, m-nitro-benzaldehyde, 3-nitro benzaldehyde, 3-nitrobenzenealdehyde, Benidipine Impurity A, (3-nitrophenyl)methanone, WLN: WNR CVH, Nitrendipine Impurity 11, 3-nitrophenylcarboxaldehyde, EC 202-772-6, 3-Nitrobenzaldehyde, 99%, SCHEMBL54487, SCHEMBL96231, CHEMBL238132, SCHEMBL7308715, SCHEMBL9008073, SCHEMBL29573715, NSC5504, CHEBI:231487, Tox21_202955, BBL011958, SBB040231, STK199270, AKOS000118886, CS-W018126, FN34469, HY-W017410, PS-3388, CAS-99-61-6, meta-nitrobenzaldehyde m-nitrobenzaldehyde, NCGC00260501-01, AC-10904, SY001556, 3-Nitrobenzaldehyde, ReagentPlus(R), 99%, DB-024310, N0129, NS00001222, ST50213383, EN300-18024, 3-Nitrobenzaldehyde, technical, >=95% (GC), AP-065/40233249, F209059, 3-Nitrobenzaldehyde, Vetec(TM) reagent grade, 98%, Q2816007, Z57127514, F1294-0141, InChI=1/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5
Theoretical properties:
molecular_formula: C7H5NO3
molecular_weight: 151.12 g/mol
exact_mass: 151.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 62.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-nitrobenzaldehyde is a benzaldehyde carrying a nitro group at the 3-position. It is a member of benzaldehydes and a C-nitro compound.
chebi: A benzaldehyde carrying a nitro group at the 3-position.
chembl: 3-NITROBENZALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Nitrobenzaldehyde is an organic compound with the formula O2NC6H4CHO.  It is one of three isomers of nitrobenzaldehyde. It contains a nitro group meta-substituted to the aldehyde.
3-Nitrobenzaldehyde is the primary product obtained via the mono-nitration of benzaldehyde with nitric acid. 

C6H5CHO +  HNO3   →   O2NC6H4CHO +  H2O
Product distribution is about 19% for the ortho-, 72% for the meta- and 9% for the para isomers.
Compound: CPCCOEt
SMILES: O=C(OCC)C12Oc3c(cccc3)\C(\C1C2)=N\O
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Synonyms: CPCCOEt, RefChem:128345, 179067-99-3, ethyl (7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate, CHEMBL327783, Ethyl 7-(hydroxyimino)-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxylate, Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxylic acid, 7,7a-dihydro-7-(hydroxyimino)-, ethyl ester, GTPL1382, orb1704593, SCHEMBL12648369, HMS3412A05, HMS3676A05, CPCCOEt, >=98% (HPLC), ethyl (6E)-6-(hydroxyimino)-2-oxatricyclo[5.4.0.0?,?]undeca-1(7),8,10-triene-3-carboxylate, HB0216, MFCD00947859, AKOS024456339, AKOS040745158, LP00300, NCGC00024948-02, NCGC00024948-06, AC-33596, AS-16761, HY-101356, CS-0021209, L000202, SR-01000597466, Q5013612, SR-01000597466-1, BRD-A05729358-001-01-2, BRD-A05729358-001-02-0
Theoretical properties:
molecular_formula: C13H13NO4
molecular_weight: 247.25 g/mol
exact_mass: 247.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 68.1 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: CPCCOEt is a drug used in scientific research, which acts as a non-competitive antagonist at the metabotropic glutamate receptor subtype mGluR1, with high selectivity although only moderate binding affinity. It is used mainly in basic research into the function of the mGluR1 receptor, including the study of behavioural effects in animals including effects on memory and addiction.
Compound: 302841-86-7
SMILES: O=C(OCC)NC(=O)C(c1ccccc1)c2ccccc2
InChIKey: ILSZPWZFQHSKLW-UHFFFAOYSA-N
Synonyms: 302841-86-7, Ro01-6128, Ethyl N-(2,2-diphenylacetyl)carbamate, diphenylacetyl-carbamic acid ethyl ester, N4LS35GV3Q, Carbamic acid, (diphenylacetyl)-, ethyl ester, ethyl N-[2,2-di(phenyl)acetyl]carbamate, Ro-016128, Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester, ethyl N-(2,2-di(phenyl)acetyl)carbamate, RefChem:179700, Ro 01-6128, Ethyl (2,2-diphenylacetyl)carbamate, UNII-N4LS35GV3Q, Ethyl (diphenylacetyl)carbamate, GTPL1386, orb1704159, SCHEMBL1814609, ILSZPWZFQHSKLW-UHFFFAOYSA-N, DTXSID701028585, CMA84186, MFCD20270619, AKOS024458109, AS-86648, DA-57487, (Diphenylacetyl)-carbamic acid ethyl ester, HY-107507, CS-0028666, H37243, (Z)-N-(ethoxycarbonyl)-2,2-diphenylacetimidic acid, Q7339198
Theoretical properties:
molecular_formula: C17H17NO3
molecular_weight: 283.32 g/mol
exact_mass: 283.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 55.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ro01-6128 is a drug used in scientific research, which acts as a selective positive allosteric modulator for the metabotropic glutamate receptor subtype mGluR1. It was derived by modification of a lead compound found via high-throughput screening, and was further developed to give the improved compound Ro67-4853.
Compound: (9H-xanthene-9-carbonyl)carbamic acid butyl ester
SMILES: O=C(OCCCC)NC(=O)C1c2c(Oc3c1cccc3)cccc2
InChIKey: RQBUXEUMZZQUFY-UHFFFAOYSA-N
Synonyms: (9H-xanthene-9-carbonyl)carbamic acid butyl ester, RefChem:883677, 302841-89-0, Ro 67-4853, butyl 9H-xanthene-9-carbonylcarbamate, Ro67-4853, Butyl N-(9H-xanthene-9-carbonyl)carbamate, Ro-67-4853, Carbamic acid, N-(9H-xanthen-9-ylcarbonyl)-, butyl ester, Carbamic acid, (9H-xanthen-9-ylcarbonyl)-, butyl ester, (9H-xanthene-9-carbonyl)-carbamic acid butyl ester, (9H-Xanthen-9-ylcarbonyl)carbamic Acid Butyl Ester; Ro 67-4853, QM27L9Q3RZ, GTPL1387, orb1704149, SCHEMBL3727778, SCHEMBL30969946, DTXSID70433240, RQBUXEUMZZQUFY-UHFFFAOYSA-N, GLXC-01818, EX-A14586, AKOS024458108, butyl (9h-xanthene-9-carbonyl)carbamate, NCGC00370922-01, DA-67261, MS-33137, Butyl N-(9H-xanthen-9-ylcarbonyl)carbamate, HY-107506, CS-0028663, H43127, Ro 67-4853, >=98% (HPLC), Q7339207
Theoretical properties:
molecular_formula: C19H19NO4
molecular_weight: 325.4 g/mol
exact_mass: 325.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 64.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: LY307452
SMILES: O=C(O)[C@@H](N)C[C@@H](C(=O)O)CCCC(c1ccccc1)c2ccccc2
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Synonyms: LY307452, 174393-13-6, (2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic acid, LY-307,452, ZU8PFA9K8G, UNII-ZU8PFA9K8G, (4S)-4-(4,4-Diphenylbutyl)-L-glutamic acid, CHEMBL39338, L-Glutamic acid, 4-(4,4-diphenylbutyl)-, threo-, L-Glutamic acid, 4-(4,4-diphenylbutyl)-, (4S)-, LY-307452, LY 307452, GTPL3350, orb1700040, SCHEMBL4257120, DTXSID401028586, BDBM50049748, PDSP1_000257, PDSP2_000256, AKOS040748842, CID 6324634, CS-0069445, 2-Amino-4-(4,4-diphenyl-butyl)-pentanedioic acid, Q12745733, (2S,4S)-2-Amino-4-(4,4-diphenyl-butyl)-pentanedioic acid, (2s,4s)-2-amino-4-(4,4-di-phenylbut-1-yl)-pentane-1,5-dioic acid
Theoretical properties:
molecular_formula: C21H25NO4
molecular_weight: 355.4 g/mol
exact_mass: 355.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 26
topological_polar_surface_area: 101 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.
Compound: 99896-85-2
SMILES: O=C(O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)CC(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Synonyms: 99896-85-2, Arginyl-glycyl-aspartic acid, Rgd peptide, RGD tripeptide, arginine-glycine-aspartic acid, 78VO7F77PN, DTXSID30912420, (2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid, (2S)-2-((2-(((2S)-2-amino-5-(diaminomethylideneamino)pentanoyl)amino)acetyl)amino)butanedioic acid, RefChem:916161, DTXCID401341441, Arg-gly-asp, L-Aspartic acid, L-arginylglycyl-, Arginylglycylaspartic acid, RGD, F-336, MFCD00057952, H-Arg-Gly-Asp-OH, CHEMBL313763, (2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}butanedioic acid, Rgd tripeptide sequence, Bitiscetin, Bitistatin, (S)-2-(2-((S)-2-amino-5-guanidinopentanamido)acetamido)succinic acid, Arginyl-glycyl-asparagilin, C12H22N6O6, N-(N-L-Arginylglycyl)-L-aspartic acid, UNII-78VO7F77PN, L-arginylglycyl-L-aspartic acid, L-Arginyl-Glycyl-L-Aspartic acid, L-Aspartic acid, N-(N-L-arginylglycyl)-, SCHEMBL19139, 124123-27-9, orb1300305, SCHEMBL1738263, SCHEMBL31126260, CHEBI:158966, GLXC-06818, Arg-Gly-Asp, >=97% (TLC), HY-P0278, BDBM50107402, s8008, AKOS015854089, AKOS015902678, CCG-267987, FA35075, NCGC00167210-01, AC-32859, AS-61345, DA-74008, SY116129, H11917, Q4068819, 2-[2-(2-Amino-5-guanidino-pentanoylamino)-acetylamino]-succinic acid(RGD), (2S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]butanedioic acid, (S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylamino)-acetylamino]-succinic acid, (S)-2-[2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-succinic acid
Theoretical properties:
molecular_formula: C12H22N6O6
molecular_weight: 346.34 g/mol
exact_mass: 346.16008244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 24
topological_polar_surface_area: 223 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Arg-Gly-Asp is a tripeptide.
chembl: Unnamed Compound is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Arginylglycylaspartic acid (RGD) is the most common peptide motif responsible for cell adhesion to the extracellular matrix (ECM), found in species ranging from Drosophila to humans. Cell adhesion proteins called integrins recognize and bind to this sequence, which is found within many matrix proteins, including fibronectin, fibrinogen, vitronectin, osteopontin, and several other adhesive extracellular matrix proteins. The discovery of RGD and elucidation of how RGD binds to integrins has led to the development of a number of drugs and diagnostics, while the peptide itself is used ubiquitously in bioengineering. Depending on the application and the integrin targeted, RGD can be chemically modified or replaced by a similar peptide which promotes cell adhesion.
SMILES: O=C1O[C@H]2[C@@]3([C@@]4([C@@H](C=C(C)[C@H](C4)OC(=O)C)O[C@H](C2)[C@]35OC5)COC(=O)[C@@H]6[C@]7([C@H](C(=CCC=C1)OCC7)O)O6)C
InChIKey: BDPRKFBFVAVFJK-NZUOJFRASA-N
Theoretical properties:
Physical properties:
Descriptions: