53657990
  -OEChem-12191818043D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6792    2.0278    0.3427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -1.4632   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.5527   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -1.1187   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.6877    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -1.0129    0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    1.1541    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.7669   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.6223    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.8599    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.7188   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -1.1582   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    1.4397   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.5627   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.8082   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -2.6219   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.7394   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.3926    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    1.5927    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.9962    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    2.2489    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.1953    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    0.7753    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.0187   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    1.3560   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -1.1601    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.4790    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -1.3311   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -0.9137   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -2.1134   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.2369    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -2.9256   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -3.2089    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -3.5072   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -2.9980    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    2.6761    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -2.0196    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -0.4468    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2CCOC2=C(C=C1Cl)C(=O)NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3O2/c15-11-7-10(13-9(12(11)16)3-6-20-13)14(19)18-8-1-4-17-5-2-8/h7-8,17H,1-6,16H2,(H,18,19)

> <INCHI_KEY>
ARFCANNJTSJXLS-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3O2

> <MOLECULAR_WEIGHT>
295.77

> <EXACT_MASS>
295.1087545

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.865255133218742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-(piperidin-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.3486563286666664

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.506718744404026

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.644523210972121

> <JCHEM_PKA_STRONGEST_BASIC>
10.029744737178097

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
79.46749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-N-(piperidin-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$