Mrv1652310211600572D          

 28 31  0  0  1  0            999 V2000
   -2.0756    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -4.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -5.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -5.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -4.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -0.0210    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  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  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 17 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
DB12573

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)N[C@@H]1CC2=C(C1)C1=CC(=CC=C1N2CC1=CC=CC=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1

> <INCHI_KEY>
IHIWYQYVBNODSV-KRWDZBQOSA-N

> <FORMULA>
C22H22N4O2

> <MOLECULAR_WEIGHT>
374.444

> <EXACT_MASS>
374.174275964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77322125233143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-[(2S)-7-cyano-4-[(pyridin-2-yl)methyl]-1H,2H,3H,4H-cyclopenta[b]indol-2-yl]carbamate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.1569582370000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.239476466162703

> <JCHEM_PKA_STRONGEST_BASIC>
4.987106140665009

> <JCHEM_POLAR_SURFACE_AREA>
79.94

> <JCHEM_REFRACTIVITY>
106.12720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-1H,2H,3H-cyclopenta[b]indol-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12573

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2452473

$$$$