Mrv1718011241711362D          

 28 30  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
  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
M  END
> <DATABASE_ID>
DBMET01868

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O2/c21-7-5-13-9-14(11-27)19(15(10-13)12-28)25-18-6-8-23-20(26-18)24-17-3-1-16(22)2-4-17/h1-10,27-28H,11-12,21-22H2,(H2,23,24,25,26)/b7-5-

> <INCHI_KEY>
MLBAOBNTVHRQRP-ALCCZGGFSA-N

> <FORMULA>
C20H22N6O2

> <MOLECULAR_WEIGHT>
378.436

> <EXACT_MASS>
378.180423972

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16028698108347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-(hydroxymethyl)phenyl}methanol

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.3483137559999996

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.850507542467142

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.95201708766092

> <JCHEM_PKA_STRONGEST_BASIC>
6.105452394731842

> <JCHEM_POLAR_SURFACE_AREA>
142.34

> <JCHEM_REFRACTIVITY>
111.6079

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-(hydroxymethyl)phenyl}methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01868

> <NAME>
hydroxilated form of rilpivirine 4 (M4)

$$$$