Mrv1652310211601122D          

 31 35  0  0  1  0            999 V2000
    3.4258    5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    4.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    5.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    3.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4259    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.3849    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 20 25  1  0  0  0  0
 19 26  1  6  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12611

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=C2C=NNC(=O)C3=C2C(N1)=CC(NC(=O)[C@H](N)C1CCCCC1)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1

> <INCHI_KEY>
NDEXUOWTGYUVGA-LJQANCHMSA-N

> <FORMULA>
C22H25N7O2

> <MOLECULAR_WEIGHT>
419.489

> <EXACT_MASS>
419.206973073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11307748070935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.7235575446666667

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.889146539202553

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.562553158466754

> <JCHEM_PKA_STRONGEST_BASIC>
8.33410823186875

> <JCHEM_POLAR_SURFACE_AREA>
130.19

> <JCHEM_REFRACTIVITY>
130.89409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12611

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-477736

$$$$