2446
  -OEChem-01162022493D

 42 42  0     0  0  0  0  0  0999 V2000
    3.4870    3.4500    0.3086 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -2.4492   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -1.6518   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    0.0979   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.1037    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    1.0958   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.4641   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    0.4843    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.7250   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -0.2211    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820    0.0466    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.3197   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6503   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.1983   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -1.1198   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.1495    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.6759   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    0.6808   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.5934    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -3.2444    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.5523   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    0.1318   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.1152    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -1.3098    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.0357    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    1.5625    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803    0.3766   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    1.8188   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.8840    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    0.1173    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -0.9947    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805    0.6848    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    0.5728   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.7593   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.8539   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    1.8806    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -1.3929   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881    0.4177   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    2.0751    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -3.2652    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -4.2648    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.8644    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(Br)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

> <INCHI_KEY>
GIYAQDDTCWHPPL-UHFFFAOYSA-N

> <FORMULA>
C14H22BrN3O2

> <MOLECULAR_WEIGHT>
344.247

> <EXACT_MASS>
343.08953961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9931950839240058

> <JCHEM_AVERAGE_POLARIZABILITY>
33.917291425485644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5619780133333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.60565119208211

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.580026898932392

> <JCHEM_PKA_STRONGEST_BASIC>
9.044345414539947

> <JCHEM_POLAR_SURFACE_AREA>
67.58999999999999

> <JCHEM_REFRACTIVITY>
86.3358

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

$$$$