25195461
  -OEChem-10051722393D

 49 51  0     0  0  0  0  0  0999 V2000
   -1.6143   -3.2454    0.2740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -2.0570   -0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9084    0.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.1746   -0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.5306    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.0770   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.3547    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -1.7966   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -0.3948    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    0.1944    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -0.6393    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -0.5088    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.5641   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.5652   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.7485   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.1900   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    1.1037   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    0.6281   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.1575   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    2.2303   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170    1.2539    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    1.5269   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304    1.7062   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    2.2703    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.3845    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.7679   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.2520   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.2512    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.6897    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -2.1117   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -2.7018    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.2336    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    0.2739    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -1.5764    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    2.1496   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.5047   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    2.1390   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.3497   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -0.2157   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.3903   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    3.2954   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    2.1123    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    0.5264    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.0453   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969    0.8592   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    2.4685   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436    3.1374    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7760    2.5890    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8650    1.5185    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C=CC(N2CCC(CC2)C2=CC=CC=C2)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3

> <INCHI_KEY>
HYOGJHCDLQSAHX-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2O

> <MOLECULAR_WEIGHT>
344.88

> <EXACT_MASS>
344.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2905768312148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.275845686666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.446703410081275

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
102.01160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$