58496428
  -OEChem-07262214283D

 47 50  0     0  0  0  0  0  0999 V2000
    4.9184    1.3322   -0.5874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.3594   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    4.7823    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    2.5766    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.0846    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    1.4381    0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -2.3496    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    1.0043   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.2701   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    2.0288    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -0.2720   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.2144   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    3.2780    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    3.6216    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -0.7737    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.5576    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.8621   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -0.0249   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.5688    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.0364   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -1.8082   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.3230   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.1175    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -1.2157   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -3.0103    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -3.4024    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -2.1144    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -2.5595    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.8955    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    4.0598    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.3441    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    3.9140    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    2.6557   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    2.2560    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    0.5681   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -1.2222   -3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -2.5824   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.5069    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.8806   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -4.0545    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -3.9141    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -4.1695    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -3.0000    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -2.8013    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.1012    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -2.2721    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -3.2543    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC(=CC=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

> <INCHI_KEY>
RGYQPQARIQKJKH-UHFFFAOYSA-N

> <FORMULA>
C21H19ClN4O2

> <MOLECULAR_WEIGHT>
394.86

> <EXACT_MASS>
394.1196536

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9645088542488143

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09177524787581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.066698006196168

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.56623694734431

> <JCHEM_PKA_STRONGEST_BASIC>
4.416195611214405

> <JCHEM_POLAR_SURFACE_AREA>
55.89

> <JCHEM_REFRACTIVITY>
122.79679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosemary acid

> <JCHEM_VEBER_RULE>
0

$$$$