Mrv1909 06132016502D          

 42 46  0  0  0  0            999 V2000
    2.3667   -2.6985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    1.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    3.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    2.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    2.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -1.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    3.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    1.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8110    1.4598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2414    1.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8110    2.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2414    2.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9566    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -3.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 18  9  1  1  0  0  0
 10 21  2  0  0  0  0
 11 13  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 28  1  0  0  0  0
 13 21  1  0  0  0  0
 14 24  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 22 32  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 39  2  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
 28 38  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 36  2  0  0  0  0
 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 32 40  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00010

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN(N=N1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/t21-,22-,23+,24-,27+/m0/s1

> <INCHI_KEY>
NGFMQMUIOUSHGR-RTCYWULBSA-N

> <FORMULA>
C28H31ClN6O7

> <MOLECULAR_WEIGHT>
599.035

> <EXACT_MASS>
598.194275083

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.012213052742196

> <JCHEM_AVERAGE_POLARIZABILITY>
61.13809948798452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-2H-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.2314585860898797

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.310487895434376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.280823197429982

> <JCHEM_PKA_STRONGEST_BASIC>
3.9868364489313173

> <JCHEM_POLAR_SURFACE_AREA>
188.86999999999995

> <JCHEM_REFRACTIVITY>
174.59509999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00010

> <NAME>
Losartan N2-glucuronide

> <CAS_NUMBER>
138584-35-7

> <UNII>
BCN3CNE9GF

$$$$