TPB
  Mrv0541 02241214132D          

 25 27  0  0  0  0            999 V2000
    1.5811   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    2.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08639

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C(NC2=NC(NC3=CC=C(C=C3)C#N)=NC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

> <INCHI_KEY>
ILAYIAGXTHKHNT-UHFFFAOYSA-N

> <FORMULA>
C20H19N5

> <MOLECULAR_WEIGHT>
329.3984

> <EXACT_MASS>
329.164045633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027100131378148026

> <JCHEM_AVERAGE_POLARIZABILITY>
37.134170078762175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.599190915000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.811043239657625

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.426186724792553

> <JCHEM_PKA_STRONGEST_BASIC>
4.447881458067961

> <JCHEM_POLAR_SURFACE_AREA>
73.63

> <JCHEM_REFRACTIVITY>
100.7994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08639

> <SECONDARY_ACCESSION_NUMBERS>
DB11908

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dapivirine

> <SYNONYMS>
Dapivirine

> <SALTS>
Dapivirine hydrochloride

$$$$