Mrv1718006141818472D          

 52 58  0  0  0  0            999 V2000
   -5.7994    1.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    3.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -2.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -3.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -3.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    3.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 38  1  0  0  0  0
  3 50  1  0  0  0  0
  4 39  1  0  0  0  0
  4 51  1  0  0  0  0
  5 41  1  0  0  0  0
  5 43  1  0  0  0  0
  6 40  2  0  0  0  0
  7 45  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 40  1  0  0  0  0
 13 52  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 44  2  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14070

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(=O)C1=CC(=O)C2=CC=CC=C2O1)C1=CC(OC)=C(OC)C=C1C1=NN(N=N1)C1=CC=C(CCN2CCC3=CC(OC)=C(OC)C=C3C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

> <INCHI_KEY>
AHJUHHDDCJQACA-UHFFFAOYSA-N

> <FORMULA>
C38H36N6O7

> <MOLECULAR_WEIGHT>
688.741

> <EXACT_MASS>
688.264547523

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
75.31720282560659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(2-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-2H-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxo-4H-chromene-2-carboxamide

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.422099999999999

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.437820273656618

> <JCHEM_PKA_STRONGEST_BASIC>
8.458346506489956

> <JCHEM_POLAR_SURFACE_AREA>
139.16

> <JCHEM_REFRACTIVITY>
216.29919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HM-30181

$$$$