Mrv1909 05201914492D          

 28 31  0  0  0  0            999 V2000
    3.1057    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    5.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    3.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    1.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    5.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    5.2118    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 20 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15092

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)

> <INCHI_KEY>
UEFWDVMEDFCHGW-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.46

> <EXACT_MASS>
379.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.393474169570084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-3-(4-{2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)propanoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
0.9428336364752566

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.12702002637833

> <JCHEM_PKA_STRONGEST_BASIC>
8.355503034395216

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
110.1658

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15092

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2624803

$$$$