Mrv1652310201623012D          

 72 79  0  0  0  0            999 V2000
   -5.1426   17.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   17.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   17.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   17.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   16.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   17.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   16.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   17.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   15.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   15.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   15.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   14.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   14.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   13.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   13.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   13.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   14.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   14.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   14.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   14.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   13.0729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   12.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   13.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   12.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   13.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   12.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   11.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   11.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   10.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   10.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   18.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   18.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   18.6180    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 51 52  2  0  0  0  0
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 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 50 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
  6 70  1  0  0  0  0
 70 71  1  0  0  0  0
  4 71  2  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11927

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CCOC(=O)OCCN2CCN(CC2)S(=O)(=O)C2=CC=C(OCC)C(=C2)C2=NC3=C(N(C)N=C3CCC)C(=O)N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)

> <INCHI_KEY>
MVYUCRDXZXLFSB-UHFFFAOYSA-N

> <FORMULA>
C47H62N12O11S2

> <MOLECULAR_WEIGHT>
1035.21

> <EXACT_MASS>
1034.410243212

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
109.77418341712833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis{2-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazin-1-yl]ethyl} carbonate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.9019695330000017

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.000082986765518

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.601725829234356

> <JCHEM_PKA_STRONGEST_BASIC>
5.473811682743402

> <JCHEM_POLAR_SURFACE_AREA>
253.78999999999996

> <JCHEM_REFRACTIVITY>
294.8461999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis{2-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazin-1-yl]ethyl} carbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11927

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lodenafil carbonate

> <SYNONYMS>
Lodenafil carbonate

> <INTERNATIONAL_BRANDS>
Helleva

$$$$