Mrv1909 10112217122D          

 42 47  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7871    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7871    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   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
  3  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 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
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 31  1  0  0  0  0
 13 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 11 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17030

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C2=C(C=NC(OC3=CC(NC(=O)C4=CC=C(OCCN5CCOCC5)C=C4)=CC=C3)=C2)N=C1C1=NON=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)

> <INCHI_KEY>
YOVNFNXUCOWYSG-UHFFFAOYSA-N

> <FORMULA>
C29H30N8O5

> <MOLECULAR_WEIGHT>
570.61

> <EXACT_MASS>
570.233916098

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.240771187485189

> <JCHEM_AVERAGE_POLARIZABILITY>
60.27074369844886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-[2-(morpholin-4-yl)ethoxy]benzamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.2164153460000002

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.211771523827212

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.532614535059722

> <JCHEM_PKA_STRONGEST_BASIC>
6.501116892520507

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
168.21559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17030

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-269962A

> <SYNONYMS>
Benzamide, n-(3-((2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1h-imidazo(4,5-c)pyridin-6-yl)oxy)phenyl)-4-(2-(4-morpholinyl)ethoxy)-; N-(3-((2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1h-imidazo(4,5-c)pyridin-6-yl)oxy)phenyl)-4-(2-(4-morpholinyl)ethoxy)benzamide

$$$$