Mrv1718009041812562D          

 41 47  0  0  0  0            999 V2000
    0.0312    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -0.3117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3415   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3328    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0453    0.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6286    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    1.5918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.3840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    1.7298    0.0000 H   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  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  6  0  0  0
 22  3  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 22 39  1  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  1  0  0  0
 29 41  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06191

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C3=CC=CC=C3[C@H](N3CCN(C[C@@H](O)COC4=CC=CC5=C4C=CC=N5)CC3)C3=CC=CC=C3[C@@]1([H])C2(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1

> <INCHI_KEY>
IHOVFYSQUDPMCN-DBEBIPAYSA-N

> <FORMULA>
C32H31F2N3O2

> <MOLECULAR_WEIGHT>
527.616

> <EXACT_MASS>
527.238433576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.042050520079506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{4-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.817697294

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078877644821528

> <JCHEM_PKA_STRONGEST_BASIC>
7.630365627437691

> <JCHEM_POLAR_SURFACE_AREA>
48.83

> <JCHEM_REFRACTIVITY>
146.6752

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{4-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06191

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zosuquidar

> <SYNONYMS>
Zosuquidar

> <SALTS>
Zosuquidar trihydrochloride

$$$$