Mrv1718011241711452D          

 40 43  0  0  0  0            999 V2000
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -3.2998    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
  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
  6 10  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01869

> <DATABASE_NAME>
drugbank

> <SMILES>
N\C=C/C1=CC(CO)=C(NC2=NC(NC3=CC=C(N)C=C3)=NC=C2)C(COC2OC(C(O)C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N6O8/c27-7-5-13-9-14(11-33)19(31-18-6-8-29-26(32-18)30-17-3-1-16(28)2-4-17)15(10-13)12-39-25-22(36)20(34)21(35)23(40-25)24(37)38/h1-10,20-23,25,33-36H,11-12,27-28H2,(H,37,38)(H2,29,30,31,32)/b7-5-

> <INCHI_KEY>
UPLBMQSITLCXFU-ALCCZGGFSA-N

> <FORMULA>
C26H30N6O8

> <MOLECULAR_WEIGHT>
554.56

> <EXACT_MASS>
554.21251195

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.36077752013961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-(hydroxymethyl)phenyl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-2.29520252017192

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.307694212765451

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8496134247348817

> <JCHEM_PKA_STRONGEST_BASIC>
6.327948965015278

> <JCHEM_POLAR_SURFACE_AREA>
238.55999999999995

> <JCHEM_REFRACTIVITY>
143.88860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01869

> <NAME>
glucurinated form of rilpivirine (M7)

$$$$