11315474
  -OEChem-05201910253D

 53 56  0     0  0  0  0  0  0999 V2000
    1.1770    1.5846   -1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    1.9947   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.6418    0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.0330    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.7371    0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -4.9549   -0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -0.1129    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567   -0.9178    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288   -1.1491   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746   -1.7132    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -1.8665   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.3557    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    1.0696   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    0.4521   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.6885    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8807   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    1.1171    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.2131    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.7988   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    2.2487   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    1.3566    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    3.6010   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076   -1.0240    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -2.4030    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    4.0315    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    3.0682    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.0321   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -3.0307    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -4.3019   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -4.3004    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.2919    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.6262    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -1.8899   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -0.7064   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991   -1.1715    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316   -2.6834    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.9187   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -1.4060   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    0.2146   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    0.6381    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.9319   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    1.3759    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.8614    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -0.9126   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -0.9084    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -0.2934    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    4.3300   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    5.0876    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    3.3518    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.5605   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -2.5577    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -4.8442   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -4.8417    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 13  3  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 46  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  2  0  0  0  0
  6 29  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 45  1  0  0  0  0
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 24 28  1  0  0  0  0
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 25 48  1  0  0  0  0
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 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=CC=CN=C1NCC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
WPEWQEMJFLWMLV-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.482

> <EXACT_MASS>
397.190260381

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35985457066071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(1-cyanocyclopentyl)phenyl]-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.291603706000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59018828850121

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.229085280727986

> <JCHEM_PKA_STRONGEST_BASIC>
5.40537707671051

> <JCHEM_POLAR_SURFACE_AREA>
90.7

> <JCHEM_REFRACTIVITY>
119.15979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$