Mrv0541 08261312272D          

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M  END
> <DATABASE_ID>
CHEM018719

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
DEIYFTQMQPDXOT-UHFFFAOYSA-N

> <FORMULA>
C28H38N6O11S

> <MOLECULAR_WEIGHT>
666.7

> <EXACT_MASS>
666.231926778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74459446947293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.3515899710000006

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.916958502542958

> <JCHEM_PKA_STRONGEST_BASIC>
5.988716818090335

> <JCHEM_POLAR_SURFACE_AREA>
109.13000000000001

> <JCHEM_REFRACTIVITY>
139.87390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; sildenafil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sildenafil citrate

> <CAS>
171599-83-0

> <TYPES>
Human Neurotoxin

$$$$