P4O
  Mrv0541 02241214022D          

 26 30  0  0  0  0            999 V2000
   -3.1596    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08358

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NCCC2=C1C=C(N2)C1=CC(=NC=C1)C1=CC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)

> <INCHI_KEY>
OWFLADWRSCINST-UHFFFAOYSA-N

> <FORMULA>
C21H16N4O

> <MOLECULAR_WEIGHT>
340.3779

> <EXACT_MASS>
340.132411154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015119801582921426

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69126150367871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.3989188543333326

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.773397793857608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699154018149196

> <JCHEM_PKA_STRONGEST_BASIC>
4.271235596639865

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
99.63169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

$$$$