Mrv1652310201623202D          

 30 34  0  0  0  0            999 V2000
    8.3287    3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812    3.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    1.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    2.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    3.5220    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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12096

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=CC2=C1C(=O)CC1(CCN(CC1)C(=O)C1=CC=C3N=C(C)NC3=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)

> <INCHI_KEY>
BDXXSFOJPYSYOC-UHFFFAOYSA-N

> <FORMULA>
C23H27N5O2

> <MOLECULAR_WEIGHT>
405.502

> <EXACT_MASS>
405.216475129

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.265953662115585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro[indazole-5,4'-piperidine]-7-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.7229304346666678

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.895687646306943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.358728712157523

> <JCHEM_PKA_STRONGEST_BASIC>
6.0078146840472195

> <JCHEM_POLAR_SURFACE_AREA>
83.88

> <JCHEM_REFRACTIVITY>
126.1165

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-1'-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)-4,6-dihydrospiro[indazole-5,4'-piperidine]-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12096

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-05175157

$$$$