Mrv1909 11252021142D          

 37 39  0  0  0  0            999 V2000
   -3.4924    2.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    1.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    1.7130    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3242    2.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.4355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -2.5065    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 15  2  0  0  0  0
 36 35  1  0  0  0  0
 12 36  2  0  0  0  0
M  CHG  2   4  -1  37   1
M  END
> <DATABASE_ID>
DBSALT003078

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=N[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N7OS.K/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26;/h7-10,12-15H,5-6,11,16-17H2,1-4H3;/q-1;+1

> <INCHI_KEY>
OCKQGXSJNJCCDO-UHFFFAOYSA-N

> <FORMULA>
C27H30KN7OS

> <MOLECULAR_WEIGHT>
539.74

> <EXACT_MASS>
539.18696128

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0984526864427555

> <JCHEM_AVERAGE_POLARIZABILITY>
54.118173682243736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 5-[4'-({2-butyl-5-[(dimethylcarbamothioyl)methyl]-4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl}methyl)-[1,1'-biphenyl]-2-yl]-1H-1,2,3,4-tetrazol-1-ide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.382097303268263

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373157547946864

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.602246215019419

> <JCHEM_PKA_STRONGEST_BASIC>
4.466579761358483

> <JCHEM_POLAR_SURFACE_AREA>
87.46999999999998

> <JCHEM_REFRACTIVITY>
161.84609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fimasartan potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003078

> <NAME>
Fimasartan potassium anhydrous

> <DRUG_DRUGBANK_ID>
DB09279

> <DRUG_NAME>
Fimasartan

> <CAS_NUMBER>
1402813-38-0

> <UNII>
T2ICP7GBBN

$$$$