Mrv1909 03202317372D          

 32 35  0  0  0  0            999 V2000
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   -0.9949   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1649   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4504   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6600   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03640

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)

> <INCHI_KEY>
OKUKNGDVADFTHE-UHFFFAOYSA-N

> <FORMULA>
C21H28N6O4S

> <MOLECULAR_WEIGHT>
460.55

> <EXACT_MASS>
460.18927458

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5930837377550762

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91987715120923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

> <JCHEM_LOGP>
0.688604431000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.749323046082452

> <JCHEM_PKA_STRONGEST_BASIC>
7.163631475578117

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
132.6664

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03640

> <NAME>
N-desethylvardenafil

> <CAS_NUMBER>
448184-46-1

> <UNII>
NEP2V4E7Q2

$$$$