Mrv1718011231718372D          

 27 29  0  0  0  0            999 V2000
   -3.5044   -2.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7914   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7914   -0.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5058    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2203   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9347    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6493   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6493   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9349   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2203   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3638   -1.3180    0.0000 N   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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 22  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01864

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O/c1-12-11-14(7-9-21)19(27)13(2)18(12)25-17-8-10-23-20(26-17)24-16-5-3-15(22)4-6-16/h3-11,27H,21-22H2,1-2H3,(H2,23,24,25,26)/b9-7-

> <INCHI_KEY>
UNKKUZLBAULYBJ-CLFYSBASSA-N

> <FORMULA>
C20H22N6O

> <MOLECULAR_WEIGHT>
362.437

> <EXACT_MASS>
362.185509352

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.214406554865064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(Z)-2-aminoethenyl]-3-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-2,4-dimethylphenol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.606290747666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.907743575602971

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.055173113524548

> <JCHEM_PKA_STRONGEST_BASIC>
5.752320996463768

> <JCHEM_POLAR_SURFACE_AREA>
122.11

> <JCHEM_REFRACTIVITY>
110.0394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(Z)-2-aminoethenyl]-3-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-2,4-dimethylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01864

> <NAME>
hydroxilated form of rilpivirine 1 (M1)

$$$$