16122643
  -OEChem-10051721003D

 35 36  0     0  0  0  0  0  0999 V2000
   -4.0226    3.0565   -0.4487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.6393    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.8157   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648    1.2444   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -0.7736    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.7758    0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.9271   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -1.0323    0.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    0.8452   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.3775    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.3162    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    0.9716   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.9059    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    0.4432   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.3819   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    0.0279    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -0.3715    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -3.4318   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    1.1578    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.3387    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    1.2336   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    0.2712    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259    0.5865    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    1.7499   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -1.6379    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.7695    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -1.7726    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -3.4630   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -4.4497   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -3.0420   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091    1.9608    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    0.2792    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589    1.5041    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -2.3891    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926    2.2845   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/URQYPXQXSVUVRG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)

> <INCHI_KEY>
URQYPXQXSVUVRG-UHFFFAOYSA-N

> <FORMULA>
C14H12ClN5O3

> <MOLECULAR_WEIGHT>
333.73

> <EXACT_MASS>
333.062866982

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005221803641322566

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84760680044109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.808416496

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.78673334620693

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281952526266094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8452201441425693

> <JCHEM_POLAR_SURFACE_AREA>
109.16000000000001

> <JCHEM_REFRACTIVITY>
85.13329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$