Mrv1652310201623102D          

 38 41  0  0  1  0            999 V2000
   10.1235    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2985    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 32 37  1  0  0  0  0
 21 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12002

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(OC[C@@H](O)CN2CCC3(CC4=CC(Cl)=CC=C4O3)CC2)C=C(OC(C)(C)C(O)=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/t18-/m0/s1

> <INCHI_KEY>
HVTUHSABWJPWNK-SFHVURJKSA-N

> <FORMULA>
C27H32Cl2N2O7

> <MOLECULAR_WEIGHT>
567.46

> <EXACT_MASS>
566.1586568

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
59.20976254894188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-chloro-5-[(2S)-3-{5-chloro-3H-spiro[1-benzofuran-2,4'-piperidine]-1'-yl}-2-hydroxypropoxy]-4-(methylcarbamoyl)phenoxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
0.6917827709196978

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573079178466632

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.717115536296231

> <JCHEM_PKA_STRONGEST_BASIC>
8.218577773105922

> <JCHEM_POLAR_SURFACE_AREA>
117.56

> <JCHEM_REFRACTIVITY>
143.02589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-chloro-5-[(2S)-3-{5-chloro-3H-spiro[1-benzofuran-2,4'-piperidine]-1'-yl}-2-hydroxypropoxy]-4-(methylcarbamoyl)phenoxy}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12002

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-4818

$$$$