Mrv1718010271711042D          

 33 36  0  0  0  0            999 V2000
    4.0344    6.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    6.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    6.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    6.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    6.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    6.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    7.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    6.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    7.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    6.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    6.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    6.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    5.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    6.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    5.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    4.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    4.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    4.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    4.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    5.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  8  2  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  4  0  0  0
 26 24  2  0  0  0  0
 27 22  2  0  0  0  0
 27 25  1  4  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 22  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00008

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(O)=NC1(CCCC1)C(O)=NCC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)

> <INCHI_KEY>
PAKGYCNZUGIDHV-UHFFFAOYSA-N

> <FORMULA>
C25H30N6O2

> <MOLECULAR_WEIGHT>
446.5447

> <EXACT_MASS>
446.243024234

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.58429236181221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1-hydroxypentylidene)amino]-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}cyclopentane-1-carboximidic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.401309013377853

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.7143787467093405

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.607641966976444

> <JCHEM_PKA_STRONGEST_BASIC>
4.827961161035665

> <JCHEM_POLAR_SURFACE_AREA>
119.64

> <JCHEM_REFRACTIVITY>
140.6024

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1-hydroxypentylidene)amino]-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}cyclopentane-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00008

> <NAME>
SR 49498

> <CAS_NUMBER>
748812-53-5

> <UNII>
VC4PBS252C

$$$$