1PU
  Mrv0541 02231217302D          

 24 27  0  0  0  0            999 V2000
    1.1473    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3867    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    1.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -1.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04186

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCCN1C(=O)C1=C2C(NC(=O)NC2=CC=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1

> <INCHI_KEY>
KLVYMYQTRZCMLE-CYBMUJFWSA-N

> <FORMULA>
C17H16N4O2

> <MOLECULAR_WEIGHT>
308.3345

> <EXACT_MASS>
308.127325776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005451528504642953

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97784626298753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-(pyridin-2-yl)urea

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.010224527666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.871059475188805

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.85462565279534

> <JCHEM_PKA_STRONGEST_BASIC>
3.8359887734895586

> <JCHEM_POLAR_SURFACE_AREA>
74.33000000000001

> <JCHEM_REFRACTIVITY>
88.84700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04186

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea

$$$$