46236251
  -OEChem-09142221543D

 32 33  0     0  0  0  0  0  0999 V2000
    3.3143    2.4493    0.6587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -2.7845    0.1480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    3.0216    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -2.8959   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    1.5500   -0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.7819   -0.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -0.6123    0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.2337   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.0352   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7273    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.5524   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    1.8733   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    2.6363   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.6404   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    0.9230    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -0.9299    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.4509    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -0.1703    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -1.5608    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    0.8439   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.7652   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.0382    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    2.7439   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    3.5901   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    2.4038    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453   -0.0218   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -1.6308   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.0312    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547   -2.4885    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119   -0.8807    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -1.8002    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -3.5248   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16965

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNCC1=NC2=C(C(Cl)=CC(Cl)=C2O)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3

> <INCHI_KEY>
LQNHWKHRUWSYBK-UHFFFAOYSA-N

> <FORMULA>
C12H13Cl2N3O2

> <MOLECULAR_WEIGHT>
302.16

> <EXACT_MASS>
301.0384821

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06002334099807256

> <JCHEM_AVERAGE_POLARIZABILITY>
29.547172362403973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-2-[(ethylamino)methyl]-8-hydroxy-3-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.7483448051691053

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.808679080817943

> <JCHEM_PKA_STRONGEST_BASIC>
7.867737467230901

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
76.75999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$