507806
  -OEChem-12151718363D

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    3.5292    0.5164   -2.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -2.2233    1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    2.1711    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.7918    0.8503 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.1764    1.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -1.7509   -0.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.8900   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    2.9210    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.0283    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    2.0500    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    2.7224    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    0.3871    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.8965   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    0.9551    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    0.1177   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -0.8744    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -0.5899    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    0.7683    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.1237   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859   -1.5199    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -2.0673    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.8719   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -1.0660   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -3.2659    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -2.0705   -1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -3.2675   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.0968   -3.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -3.1437    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    1.1302   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.3367   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6819    3.2490   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.2715    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.8831   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    2.5927    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    1.7923    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.2059    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.5198    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -2.0765    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    0.0553   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.3072   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -4.1979    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -2.0720   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -4.2008   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    0.6215   -4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DBPMWRYLTBNCCE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(OC)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3

> <INCHI_KEY>
DBPMWRYLTBNCCE-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O5

> <MOLECULAR_WEIGHT>
422.441

> <EXACT_MASS>
422.159019824

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.347275130281446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-{4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}ethane-1,2-dione

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2192899170000007

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.601983614255465

> <JCHEM_PKA_STRONGEST_BASIC>
2.3458276098979827

> <JCHEM_POLAR_SURFACE_AREA>
104.83000000000001

> <JCHEM_REFRACTIVITY>
113.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-{4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}ethane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$