Mrv1718003271816032D          

 40 44  0  0  0  0            999 V2000
    3.3680   -1.3827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -3.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    2.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    1.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    3.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    3.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    3.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    2.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 33  1  0  0  0  0
  4 30  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  2  0  0  0  0
  9 36  1  0  0  0  0
 10 30  1  0  0  0  0
 10 36  2  0  0  0  0
 11 36  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 17 26  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 23 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 29  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03231

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=NN(N([H])C2=N1)C1=CC=CC(=C1)C(=O)N([H])CC1=CC=CC=C1SC1=CC=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

> <INCHI_KEY>
IXDQOBDHBWEZOH-UHFFFAOYSA-N

> <FORMULA>
C25H21N7O3S

> <MOLECULAR_WEIGHT>
499.544

> <EXACT_MASS>
499.142658263

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.92139774934253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.7528370616666669

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.47187485666728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.623568981055413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0770847096761162

> <JCHEM_POLAR_SURFACE_AREA>
144.77

> <JCHEM_REFRACTIVITY>
149.46029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03231

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-Amino-7-oxo-3,7-dihydro-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide

$$$$