Mrv1909 12181921532D          

 33 38  0  0  0  0            999 V2000
   -0.6549    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    3.0856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -1.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -2.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  5  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
  3 13  1  0  0  0  0
 19  9  1  0  0  0  0
 11  9  2  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 17 15  1  0  0  0  0
 24 23  2  0  0  0  0
 25 17  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 16 27  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12369

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC(C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

> <INCHI_KEY>
OAVGBZOFDPFGPJ-UHFFFAOYSA-N

> <FORMULA>
C25H22N6O2

> <MOLECULAR_WEIGHT>
438.4812

> <EXACT_MASS>
438.180423978

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7143246561415311

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82428044010417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.2706511663333337

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.992333012170938

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.655961276676669

> <JCHEM_PKA_STRONGEST_BASIC>
7.402735707359718

> <JCHEM_POLAR_SURFACE_AREA>
94.21999999999998

> <JCHEM_REFRACTIVITY>
126.13730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12369

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sotrastaurin

> <SYNONYMS>
Sotrastaurin; Sotrastaurina; Sotrastaurinum

> <SALTS>
Sotrastaurin acetate

$$$$