Mrv0541 08291313502D          

 45 50  0  0  0  0            999 V2000
    5.1661   -1.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    2.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    2.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    2.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.3389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    2.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
 39  2  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 38  1  1  0  0  0
 39 36  1  0  0  0  0
 34 40  1  1  0  0  0
 35 41  1  6  0  0  0
 36 42  1  6  0  0  0
 43 38  2  0  0  0  0
 44 38  1  0  0  0  0
 45 37  1  0  0  0  0
 45 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00007

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29?/m0/s1

> <INCHI_KEY>
IQMPSFXZXNRDMY-GPKAUORGSA-N

> <FORMULA>
C30H28N6O9

> <MOLECULAR_WEIGHT>
616.5781

> <EXACT_MASS>
616.191776524

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.933836260448215

> <JCHEM_AVERAGE_POLARIZABILITY>
60.188369790200035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-(2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.4563128192444643

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.850292652741946

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005067450881542

> <JCHEM_PKA_STRONGEST_BASIC>
1.4305976510194827

> <JCHEM_POLAR_SURFACE_AREA>
215.02999999999997

> <JCHEM_REFRACTIVITY>
167.21610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00007

> <NAME>
Candesartan O-glucuronide

$$$$