Mrv1909 07092021372D          

 35 39  0  0  0  0            999 V2000
   -2.6425    5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -5.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -4.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    4.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -3.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    2.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    4.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    3.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -2.3845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    3.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -3.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 15  1  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 26 22  2  0  0  0  0
 27 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 15  2  0  0  0  0
 29  8  1  0  0  0  0
 29  9  1  0  0  0  0
 29 23  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 14  1  0  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  2  0  0  0  0
 35  2  1  0  0  0  0
 35 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14675

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

> <INCHI_KEY>
QRPZBKAMSFHVRW-UHFFFAOYSA-N

> <FORMULA>
C24H23N7O4

> <MOLECULAR_WEIGHT>
473.493

> <EXACT_MASS>
473.181152249

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.788643631170961

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66682190052337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.0129933246666671

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.073781402532694

> <JCHEM_PKA_STRONGEST_BASIC>
1.2465725632337907

> <JCHEM_POLAR_SURFACE_AREA>
126.30999999999999

> <JCHEM_REFRACTIVITY>
128.72959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temsavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14675

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Temsavir

> <SYNONYMS>
Temsavir

$$$$