11115
  -OEChem-10061700253D

 37 37  0     0  0  0  0  0  0999 V2000
    0.1575   -0.0890   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -2.0463   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -0.2677   -0.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -0.7623    0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745    0.1239   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    0.7196    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.0452    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713    1.1586    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    0.3152   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.7044   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.1194   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -0.8761   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.8006    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    1.2421   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -0.0893    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    1.9533   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.2877    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -0.2603   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    1.5493   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    1.1399    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -0.6274   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.7292    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -1.4559    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372   -1.8640    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967    1.5651    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650    0.7136    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    1.9922   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.6679    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.1894   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -1.0533   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -1.5645    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -1.8731    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    1.7816   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.0250   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    1.8531    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -1.7602    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -0.2463    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CNCCOC(=O)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3

> <INCHI_KEY>
BXMFKNRZTLNAFY-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O2

> <MOLECULAR_WEIGHT>
236.315

> <EXACT_MASS>
236.152477892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.0234744559409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methylpropyl)amino]ethyl 3-aminobenzoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.0276965869999994

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.666333205930698

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
69.25230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metabutethamine

> <JCHEM_VEBER_RULE>
0

$$$$