7NH
  Mrv0541 02241213182D          

 27 30  0  0  0  0            999 V2000
    3.7971   -1.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -2.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    4.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    3.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07247

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)

> <INCHI_KEY>
SRPOHNDQBDHONJ-UHFFFAOYSA-N

> <FORMULA>
C21H18N4O2

> <MOLECULAR_WEIGHT>
358.3932

> <EXACT_MASS>
358.14297584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9385147274024725

> <JCHEM_AVERAGE_POLARIZABILITY>
38.949196073030066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2'-hydroxy-3'-{1H-pyrrolo[3,2-c]pyridin-2-yl}-[1,1'-biphenyl]-3-yl)methyl]urea

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.1635631097733845

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.458001281830489

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416051777887965

> <JCHEM_PKA_STRONGEST_BASIC>
8.21563934697564

> <JCHEM_POLAR_SURFACE_AREA>
104.02999999999999

> <JCHEM_REFRACTIVITY>
103.7123

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

$$$$