Mrv1909 12181921542D          

 37 41  0  0  0  0            999 V2000
    8.8715   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    2.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -0.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227   -3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
  9 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  7 17  1  0  0  0  0
 23 13  1  0  0  0  0
 15 13  2  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 19  1  0  0  0  0
 21 19  1  0  0  0  0
 28 27  2  0  0  0  0
 29 21  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 20 31  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002183

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6O2.C2H4O2/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;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)

> <INCHI_KEY>
RVEUYBMXVVDLFO-UHFFFAOYSA-N

> <FORMULA>
C27H26N6O4

> <MOLECULAR_WEIGHT>
498.543

> <EXACT_MASS>
498.201553341

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7143246561415311

> <JCHEM_AVERAGE_POLARIZABILITY>
46.88296078206009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
DBSALT002183

> <NAME>
Sotrastaurin acetate

> <DRUG_DRUGBANK_ID>
DB12369

> <DRUG_NAME>
Sotrastaurin

> <CAS_NUMBER>
908351-31-5

> <UNII>
R1SIA15KZ1

$$$$