45P
  Mrv0541 02231217012D          

 29 32  0  0  0  0            999 V2000
    3.9962   -0.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.8269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -0.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    4.2215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.7925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03571

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(=O)NCC1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)

> <INCHI_KEY>
InChIKey=JMQTXEWNXSPEKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53771471743663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
429.050778109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13Cl2N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.357999999999999

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
430.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.949691073360619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.593113003004463

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0182884458915575

> <JCHEM_POLAR_SURFACE_AREA>
131.84

> <JCHEM_REFRACTIVITY>
122.74899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide

$$$$