Mrv1909 12201918132D          

 29 32  0  0  0  0            999 V2000
    3.3565   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -3.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -2.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    3.6828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    2.2539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  4  3  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
 10  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  8  1  0  0  0  0
 10  9  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
 21 20  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>
JMQTXEWNXSPEKX-UHFFFAOYSA-N

> <FORMULA>
C18H13Cl2N7O2

> <MOLECULAR_WEIGHT>
430.248

> <EXACT_MASS>
429.050778109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026605716575207926

> <JCHEM_AVERAGE_POLARIZABILITY>
41.537714717436614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912054290640661

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.574916768422002

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0862418521383497

> <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>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03571

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00198

> <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

$$$$