24812718
  -OEChem-10051721043D

 53 55  0     0  0  0  0  0  0999 V2000
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   -2.2272    1.5842   -1.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    0.3002    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.5521    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -1.2767   -0.8113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -2.9558    0.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.3065   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -3.3447    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -3.1768   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.4226   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -4.3223   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -1.3544    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.5007    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    1.5849    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.2920    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    1.5627   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    3.6859    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.2271   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    3.6210   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    4.3505   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.4414   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    4.3581   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.3479    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -1.1689    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -0.4392   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -2.0438    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952   -2.0593    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.7437   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.7731    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -2.9349    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.6284   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -3.5747   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -5.4161    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -4.2381   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -4.1048   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -5.2582   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.6992   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525   -1.9135    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -1.1221    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    0.1582    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.0934    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.4780   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    4.2717    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    5.4368    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    5.4184   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    3.9529    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    4.3003   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.5389    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3368   -3.8033    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1C(=O)NC1=CN=C(N)C=C1)C(=O)NCCC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)

> <INCHI_KEY>
CLEGTVIMOPPIBR-UHFFFAOYSA-N

> <FORMULA>
C21H26N4O2

> <MOLECULAR_WEIGHT>
366.4567

> <EXACT_MASS>
366.205576096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.43413999900606753

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01471012714771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-(6-aminopyridin-3-yl)-N1-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.2370570583333356

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.268070506026316

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.599089465872872

> <JCHEM_PKA_STRONGEST_BASIC>
5.884920918399667

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
109.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$