2PU
  Mrv0541 02241213072D          

 29 33  0  0  0  0            999 V2000
    1.6199    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    1.8036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8593    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    3.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -0.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3969   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -3.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.1899    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  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  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  1  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06976

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1

> <INCHI_KEY>
IWOOJEZSDPRYAZ-WFASDCNBSA-N

> <FORMULA>
C19H22N6O2

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.180423978

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9935362225680988

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94150533545349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.2700690670844081

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.686155613127235

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.433581648174416

> <JCHEM_PKA_STRONGEST_BASIC>
9.214120202362027

> <JCHEM_POLAR_SURFACE_AREA>
102.15

> <JCHEM_REFRACTIVITY>
105.028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA

$$$$