Mrv1718011241711262D          

 39 42  0  0  0  0            999 V2000
    3.5724   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    4.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    4.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    5.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    5.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    4.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 21  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  2  1  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01866

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(\C=C/N)=CC(COC2OC(C(O)C(O)C2O)C(O)=O)=C1NC1=NC(NC2=CC=C(N)C=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N6O7/c1-13-10-14(6-8-27)11-15(12-38-25-22(35)20(33)21(34)23(39-25)24(36)37)19(13)31-18-7-9-29-26(32-18)30-17-4-2-16(28)3-5-17/h2-11,20-23,25,33-35H,12,27-28H2,1H3,(H,36,37)(H2,29,30,31,32)/b8-6-

> <INCHI_KEY>
GNTQJUKYQYDBEU-VURMDHGXSA-N

> <FORMULA>
C26H30N6O7

> <MOLECULAR_WEIGHT>
538.561

> <EXACT_MASS>
538.21759733

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.51797484274662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-methylphenyl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
-1.0148132681293978

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.307694226254277

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9165168550648617

> <JCHEM_PKA_STRONGEST_BASIC>
6.341942707997879

> <JCHEM_POLAR_SURFACE_AREA>
218.32999999999996

> <JCHEM_REFRACTIVITY>
142.11390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-methylphenyl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01866

> <NAME>
glucurinated form of rilpivirine (M6)

$$$$