Mrv1909 08192022072D          

 38 37  0  0  0  0            999 V2000
    0.9408    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    2.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -1.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -0.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -1.8075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -0.0518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    1.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    2.7008    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  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20  5  2  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 36 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002994

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.CS(O)(=O)=O.[H]\C(=C(\CC1=CC=CS1)C(O)=O)C1=CN=C(CCCC)N1CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4S.CH4O3S.2H2O/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4;;/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4);2*1H2/b18-12+;;;

> <INCHI_KEY>
HIUNDVRJXJGSGV-KMDBKMSFSA-N

> <FORMULA>
C24H32N2O9S2

> <MOLECULAR_WEIGHT>
556.65

> <EXACT_MASS>
556.154922966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6809688462656607

> <JCHEM_AVERAGE_POLARIZABILITY>
45.223476042223254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonic acid dihydrate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.752190286981568

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.255287773897322

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4674241236100074

> <JCHEM_PKA_STRONGEST_BASIC>
6.669058014703256

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
117.02429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eprosartan mesylate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002994

> <NAME>
Eprosartan mesylate dihydrate

> <DRUG_DRUGBANK_ID>
DB00876

> <DRUG_NAME>
Eprosartan

> <CAS_NUMBER>
197855-71-3

> <UNII>
9G2HB74868

$$$$