9863827
  -OEChem-10051722553D

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    4.4920   -0.3132    1.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.2113    0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    2.5685    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    3.4817   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    3.6386    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.1115    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.8284    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -1.2162   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.3579    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -0.3928    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -1.5252   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.6797   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.2550   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    1.7183    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.9821   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.4433    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -0.5438    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -0.1338   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.5216    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    0.0875   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.0133    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    0.4202   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740   -0.4235    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    2.7362    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9662    4.4944    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    3.4673   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    1.6467    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7879    1.7533    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    2.3612   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -2.7998   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -0.0630   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -0.7594    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=NC=C(C=C1C)C1=CC=C2C(=O)C(=CN(C3CC3)C2=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)

> <INCHI_KEY>
XPIJWUTXQAGSLK-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O3

> <MOLECULAR_WEIGHT>
363.417

> <EXACT_MASS>
363.158291548

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70777890649049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.536957386479054

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.097695803558894

> <JCHEM_PKA_STRONGEST_BASIC>
6.769806465397411

> <JCHEM_POLAR_SURFACE_AREA>
82.53

> <JCHEM_REFRACTIVITY>
106.10799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$