Mrv1652312081619482D          

 38 37  0  0  0  0            999 V2000
   -3.6899    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -2.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -3.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    1.2524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    2.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    3.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    4.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    4.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -4.9351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001741

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.Cl.CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S.ClH.3H2O/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H;3*1H2

> <INCHI_KEY>
FBCDRHDULQYRTB-UHFFFAOYSA-N

> <FORMULA>
C23H39ClN6O7S

> <MOLECULAR_WEIGHT>
579.11

> <EXACT_MASS>
578.2289465

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.372530263042876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one trihydrate hydrochloride

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3251203678560513

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.007336336482245

> <JCHEM_PKA_STRONGEST_BASIC>
6.207399193778183

> <JCHEM_POLAR_SURFACE_AREA>
109.13

> <JCHEM_REFRACTIVITY>
142.70969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levitra trihydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001741

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000933

> <NAME>
Vardenafil hydrochloride

> <DRUG_DRUGBANK_ID>
DB00862

> <DRUG_NAME>
Vardenafil

> <CAS_NUMBER>
330808-88-3

> <UNII>
5M8S2CU0TS

$$$$