Mrv1718011241711112D          

 27 29  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  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
M  END
> <DATABASE_ID>
DBMET01865

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O/c1-13-10-14(6-8-21)11-15(12-27)19(13)25-18-7-9-23-20(26-18)24-17-4-2-16(22)3-5-17/h2-11,27H,12,21-22H2,1H3,(H2,23,24,25,26)/b8-6-

> <INCHI_KEY>
OWXLIJBLFSUABP-VURMDHGXSA-N

> <FORMULA>
C20H22N6O

> <MOLECULAR_WEIGHT>
362.437

> <EXACT_MASS>
362.185509352

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32383050428865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.629084912666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.186017209846625

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.464301139090967

> <JCHEM_PKA_STRONGEST_BASIC>
6.120371575358445

> <JCHEM_POLAR_SURFACE_AREA>
122.11

> <JCHEM_REFRACTIVITY>
109.83319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01865

> <NAME>
hydroxilated form of rilpivirine 2 (M2)

$$$$