Mrv1718011241712372D          

 38 41  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
   -1.4290   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -2.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -3.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -2.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -1.3328    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  2  0  0  0  0
 14 15  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
 14 13  1  0  0  0  0
 18 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
 16 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 29 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01870

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(\C=C/N)=CC(C)=C1\N=C1/C=CN(C2OC(C(O)C(O)C2O)C(O)=O)C(NC2=CC=C(N)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N6O6/c1-13-11-15(7-9-27)12-14(2)19(13)30-18-8-10-32(26(31-18)29-17-5-3-16(28)4-6-17)24-22(35)20(33)21(34)23(38-24)25(36)37/h3-12,20-24,33-35H,27-28H2,1-2H3,(H,36,37)(H,29,30,31)/b9-7-

> <INCHI_KEY>
WSDRZJYCZXKBDL-CLFYSBASSA-N

> <FORMULA>
C26H30N6O6

> <MOLECULAR_WEIGHT>
522.562

> <EXACT_MASS>
522.22268271

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.25089880056845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4E)-4-({4-[(Z)-2-aminoethenyl]-2,6-dimethylphenyl}imino)-2-[(4-aminophenyl)amino]-1,4-dihydropyrimidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.018790229896657067

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.601333792930589

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0242170018050767

> <JCHEM_PKA_STRONGEST_BASIC>
8.746835952367281

> <JCHEM_POLAR_SURFACE_AREA>
199.24999999999994

> <JCHEM_REFRACTIVITY>
144.15560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4E)-4-({4-[(Z)-2-aminoethenyl]-2,6-dimethylphenyl}imino)-2-[(4-aminophenyl)amino]pyrimidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01870

> <NAME>
glucurinated form of rilpivirine (M5)

$$$$