Mrv0541 02231218002D          

 30 32  0  0  1  0            999 V2000
    3.3810    0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
 10  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04883

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=NC(O[C@H](C(O)=O)C(OC)(C2=CC=CC=C2)C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1

> <INCHI_KEY>
FEJVSJIALLTFRP-LJQANCHMSA-N

> <FORMULA>
C22H22N2O6

> <MOLECULAR_WEIGHT>
410.4199

> <EXACT_MASS>
410.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999840810336229

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17744544430205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.381149241666668

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.952562618204619

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2033905923682395

> <JCHEM_PKA_STRONGEST_BASIC>
0.8297626877469324

> <JCHEM_POLAR_SURFACE_AREA>
100.0

> <JCHEM_REFRACTIVITY>
108.54430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04883

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Darusentan

> <SYNONYMS>
Darusentan

$$$$