10194032
  -OEChem-12191818023D

 52 54  0     0  0  0  0  0  0999 V2000
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    4.0281    2.1410   -0.3845 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5174   -2.0304    0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -1.0813   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    2.5725    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    1.1316   -0.5397 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.5682   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -2.4798   -0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.9286    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    1.4586   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    2.5277   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    2.1428    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    2.6816   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.1302   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.5148    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -1.7414   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.6759    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.6104    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.6757   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -1.6881   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -2.9228   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.8675    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.5251   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.4448   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -0.1538    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -3.1536    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7870    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0256    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.5646   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    1.6377   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    3.4952    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    2.9958    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.9360    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    2.8564   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    3.5669   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.0687   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.9152   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    0.7795   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    0.3144    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -0.7520    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -2.6009   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676   -1.5456   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0712   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -3.8215   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.8685    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -2.9069    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -2.9132   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -4.0455    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937   -2.9583   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -3.3313    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162   -2.2966   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -3.4088   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 37  1  0  0  0  0
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 16 41  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 45  1  0  0  0  0
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 23 47  1  0  0  0  0
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 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DBMET02201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCC[N+]1([O-])CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O4/c1-25-9-2-6-22(24)7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-26-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)

> <INCHI_KEY>
VKWUQAJGGOCYTI-UHFFFAOYSA-N

> <FORMULA>
C18H26ClN3O4

> <MOLECULAR_WEIGHT>
383.87

> <EXACT_MASS>
383.161184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.972997643389576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-amido)-1-(3-methoxypropyl)piperidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.37968668666666583

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.50615323276813

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.638523940803967

> <JCHEM_PKA_STRONGEST_BASIC>
4.047763607915023

> <JCHEM_POLAR_SURFACE_AREA>
96.64

> <JCHEM_REFRACTIVITY>
102.71599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-amido)-1-(3-methoxypropyl)piperidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$