Test
CAS: 7782-85-6 Molecular Formula: H17Na2O11P Molecular Weight (g/mol): 270.08 MDL Number: MFCD00149180 InChI Key: PYLIXCKOHOHGKQ-UHFFFAOYSA-N IUPAC Name: disodium phosphoric acid heptahydrate SMILES: O.O.O.O.O.O.O.[Na+].[Na+].OP(O)(O)=O
CAS | 7782-85-6 |
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Molecular Weight (g/mol) | 270.08 |
MDL Number | MFCD00149180 |
SMILES | O.O.O.O.O.O.O.[Na+].[Na+].OP(O)(O)=O |
IUPAC Name | disodium phosphoric acid heptahydrate |
InChI Key | PYLIXCKOHOHGKQ-UHFFFAOYSA-N |
Molecular Formula | H17Na2O11P |
CAS: 29094-61-9 Molecular Formula: C21H27N5O4S Molecular Weight (g/mol): 445.54 InChI Key: ZJJXGWJIGJFDTL-UHFFFAOYSA-N IUPAC Name: N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboxamide SMILES: CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
CAS | 29094-61-9 |
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Molecular Weight (g/mol) | 445.54 |
SMILES | CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 |
IUPAC Name | N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboxamide |
InChI Key | ZJJXGWJIGJFDTL-UHFFFAOYSA-N |
Molecular Formula | C21H27N5O4S |
CAS: 64-19-7 Molecular Formula: C2H4O2 Molecular Weight (g/mol): 60.05 MDL Number: MFCD00036152 InChI Key: QTBSBXVTEAMEQO-UHFFFAOYSA-N IUPAC Name: acetic acid SMILES: CC(O)=O
CAS | 64-19-7 |
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Molecular Weight (g/mol) | 60.05 |
MDL Number | MFCD00036152 |
SMILES | CC(O)=O |
IUPAC Name | acetic acid |
InChI Key | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
Molecular Formula | C2H4O2 |
CAS: 54-31-9 Molecular Formula: C12H11ClN2O5S Molecular Weight (g/mol): 330.74 InChI Key: ZZUFCTLCJUWOSV-UHFFFAOYSA-N IUPAC Name: 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid SMILES: NS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CO2)C=C1Cl
CAS | 54-31-9 |
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Molecular Weight (g/mol) | 330.74 |
SMILES | NS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CO2)C=C1Cl |
IUPAC Name | 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid |
InChI Key | ZZUFCTLCJUWOSV-UHFFFAOYSA-N |
Molecular Formula | C12H11ClN2O5S |
CAS: 304-20-1 Molecular Formula: C8H9ClN4 Molecular Weight (g/mol): 196.64 InChI Key: ZUXNZUWOTSUBMN-UHFFFAOYSA-N IUPAC Name: hydrogen 1-hydrazinylphthalazine chloride SMILES: [H+].[Cl-].NNC1=C2C=CC=CC2=CN=N1
CAS | 304-20-1 |
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Molecular Weight (g/mol) | 196.64 |
SMILES | [H+].[Cl-].NNC1=C2C=CC=CC2=CN=N1 |
IUPAC Name | hydrogen 1-hydrazinylphthalazine chloride |
InChI Key | ZUXNZUWOTSUBMN-UHFFFAOYSA-N |
Molecular Formula | C8H9ClN4 |
CAS: 596-51-0 Molecular Formula: C19H28BrNO3 Molecular Weight (g/mol): 398.34 MDL Number: MFCD00072137 InChI Key: VPNYRYCIDCJBOM-UHFFFAOYNA-M IUPAC Name: 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium bromide SMILES: [Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
CAS | 596-51-0 |
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Molecular Weight (g/mol) | 398.34 |
MDL Number | MFCD00072137 |
SMILES | [Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1 |
IUPAC Name | 3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium bromide |
InChI Key | VPNYRYCIDCJBOM-UHFFFAOYNA-M |
Molecular Formula | C19H28BrNO3 |
CAS: 94-36-0 Molecular Formula: C14H10O4 Molecular Weight (g/mol): 242.23 InChI Key: OMPJBNCRMGITSC-UHFFFAOYSA-N IUPAC Name: benzoyl benzenecarboperoxoate SMILES: O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
CAS | 94-36-0 |
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Molecular Weight (g/mol) | 242.23 |
SMILES | O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 |
IUPAC Name | benzoyl benzenecarboperoxoate |
InChI Key | OMPJBNCRMGITSC-UHFFFAOYSA-N |
Molecular Formula | C14H10O4 |
CAS: 10246-75-0 Molecular Formula: C44H43ClN2O8 Molecular Weight (g/mol): 763.28 InChI Key: ASDOKGIIKXGMNB-UHFFFAOYNA-N IUPAC Name: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid SMILES: OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1
CAS | 10246-75-0 |
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Molecular Weight (g/mol) | 763.28 |
SMILES | OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1 |
IUPAC Name | 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid |
InChI Key | ASDOKGIIKXGMNB-UHFFFAOYNA-N |
Molecular Formula | C44H43ClN2O8 |
CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
CAS | 15687-27-1 |
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Molecular Weight (g/mol) | 206.29 |
MDL Number | MFCD00010393 |
SMILES | CC(C)CC1=CC=C(C=C1)C(C)C(O)=O |
IUPAC Name | 2-[4-(2-methylpropyl)phenyl]propanoic acid |
InChI Key | HEFNNWSXXWATRW-UHFFFAOYNA-N |
Molecular Formula | C13H18O2 |
CAS: 9004-65-3 Molecular Formula: C56H108O30 Molecular Weight (g/mol): 1261.45 InChI Key: PUSNGFYSTWMJSK-UHFFFAOYNA-N IUPAC Name: 1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol; 3,4,5-trimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane SMILES: COCC1OC(OC2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC.CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O
CAS | 9004-65-3 |
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Molecular Weight (g/mol) | 1261.45 |
SMILES | COCC1OC(OC2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC.CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O |
IUPAC Name | 1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol; 3,4,5-trimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane |
InChI Key | PUSNGFYSTWMJSK-UHFFFAOYNA-N |
Molecular Formula | C56H108O30 |
CAS: 9004-65-3 Molecular Formula: C56H108O30 Molecular Weight (g/mol): 1261.45 InChI Key: PUSNGFYSTWMJSK-UHFFFAOYNA-N IUPAC Name: 1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol; 3,4,5-trimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane SMILES: COCC1OC(OC2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC.CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O
CAS | 9004-65-3 |
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Molecular Weight (g/mol) | 1261.45 |
SMILES | COCC1OC(OC2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC.CC(O)COCC1OC(OC2C(COCC(C)O)OC(OCC(C)O)C(OCC(C)O)C2OCC(C)O)C(OCC(C)O)C(OCC(C)O)C1OCC(C)O |
IUPAC Name | 1-{[3,4,5-tris(2-hydroxypropoxy)-6-{[4,5,6-tris(2-hydroxypropoxy)-2-[(2-hydroxypropoxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methoxy}propan-2-ol; 3,4,5-trimethoxy-2-(methoxymethyl)-6-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane |
InChI Key | PUSNGFYSTWMJSK-UHFFFAOYNA-N |
Molecular Formula | C56H108O30 |
CAS: 22071-15-4 Molecular Formula: C16H14O3 Molecular Weight (g/mol): 254.29 InChI Key: DKYWVDODHFEZIM-UHFFFAOYNA-N IUPAC Name: 2-(3-benzoylphenyl)propanoic acid SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1
CAS | 22071-15-4 |
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Molecular Weight (g/mol) | 254.29 |
SMILES | CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 |
IUPAC Name | 2-(3-benzoylphenyl)propanoic acid |
InChI Key | DKYWVDODHFEZIM-UHFFFAOYNA-N |
Molecular Formula | C16H14O3 |
CAS: 65277-42-1 Molecular Formula: C26H28Cl2N4O4 Molecular Weight (g/mol): 531.43 InChI Key: XMAYWYJOQHXEEK-ZEQKJWHPSA-N IUPAC Name: 1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one SMILES: CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
CAS | 65277-42-1 |
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Molecular Weight (g/mol) | 531.43 |
SMILES | CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1 |
IUPAC Name | 1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one |
InChI Key | XMAYWYJOQHXEEK-ZEQKJWHPSA-N |
Molecular Formula | C26H28Cl2N4O4 |
CAS: 137-58-6 Molecular Formula: C14H22N2O Molecular Weight (g/mol): 234.34 InChI Key: NNJVILVZKWQKPM-UHFFFAOYSA-N IUPAC Name: 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
CAS | 137-58-6 |
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Molecular Weight (g/mol) | 234.34 |
SMILES | CCN(CC)CC(=O)NC1=C(C)C=CC=C1C |
IUPAC Name | 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide |
InChI Key | NNJVILVZKWQKPM-UHFFFAOYSA-N |
Molecular Formula | C14H22N2O |
CAS: 7727-43-7 Molecular Formula: BaO4S Molecular Weight (g/mol): 233.38 MDL Number: MFCD00003455 InChI Key: TZCXTZWJZNENPQ-UHFFFAOYSA-L IUPAC Name: barium(2+) sulfate SMILES: [Ba++].[O-]S([O-])(=O)=O
CAS | 7727-43-7 |
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Molecular Weight (g/mol) | 233.38 |
MDL Number | MFCD00003455 |
SMILES | [Ba++].[O-]S([O-])(=O)=O |
IUPAC Name | barium(2+) sulfate |
InChI Key | TZCXTZWJZNENPQ-UHFFFAOYSA-L |
Molecular Formula | BaO4S |