
 Nafadotride

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.5349    8.5780    0.5805 C   0  0  0  0  0
    4.6782    7.9450   -0.2005 C   0  0  0  0  0
    5.4584    6.8924    0.5964 C   0  0  0  0  0
    4.6108    5.6620    0.9622 C   0  0  0  0  0
    5.3739    4.6146    1.6714 N   0  0  0  0  0
    5.8474    5.0772    2.9936 C   0  0  0  0  0
    5.2521    4.1511    4.0395 C   0  0  0  0  0
    4.0505    3.5607    3.3382 C   0  0  0  0  0
    4.5272    3.4080    1.8974 C   0  0  0  0  0
    5.3543    2.1102    1.6858 C   0  0  0  0  0
    4.5994    0.8911    1.9465 N   0  0  0  0  0
    3.7969    0.3135    0.9910 C   0  0  0  0  0
    3.6617    0.7924   -0.1327 O   0  0  0  0  0
    3.0795   -0.9558    1.3360 C   0  0  0  0  0
    2.7793   -1.4067    2.6355 C   0  0  0  0  0
    2.0432   -2.6177    2.8417 C   0  0  0  0  0
    1.7276   -3.1410    4.1219 C   0  0  0  0  0
    0.9623   -4.2947    4.2963 C   0  0  0  0  0
    0.5151   -4.9969    3.1922 C   0  0  0  0  0
    0.8450   -4.5441    1.9174 C   0  0  0  0  0
    1.6014   -3.3630    1.7104 C   0  0  0  0  0
    1.9412   -2.9086    0.4170 C   0  0  0  0  0
    2.6552   -1.7209    0.2414 C   0  0  0  0  0
    1.5890   -3.6506   -0.7633 C   0  0  0  0  0
    1.3101   -4.2634   -1.7068 N   0  0  0  0  0
    3.3014   -0.7041    3.7026 O   0  0  0  0  0
    2.3079   -0.0766    4.5216 C   0  0  0  0  0
    3.0727    9.3758   -0.0110 H   0  0  0  0  0
    3.8923    9.0166    1.5171 H   0  0  0  0  0
    2.7534    7.8500    0.8146 H   0  0  0  0  0
    5.3728    8.7385   -0.4995 H   0  0  0  0  0
    4.2873    7.5011   -1.1233 H   0  0  0  0  0
    5.8676    7.3720    1.4921 H   0  0  0  0  0
    6.3174    6.5702   -0.0065 H   0  0  0  0  0
    4.2251    5.2406    0.0245 H   0  0  0  0  0
    3.7434    5.9630    1.5614 H   0  0  0  0  0
    5.5336    6.1022    3.2226 H   0  0  0  0  0
    6.9414    5.0542    3.0301 H   0  0  0  0  0
    5.9661    3.3636    4.3058 H   0  0  0  0  0
    4.9738    4.6802    4.9558 H   0  0  0  0  0
    3.7302    2.6267    3.7995 H   0  0  0  0  0
    3.2099    4.2649    3.3853 H   0  0  0  0  0
    3.6646    3.3719    1.2201 H   0  0  0  0  0
    6.2310    2.0803    2.3407 H   0  0  0  0  0
    5.7181    2.0793    0.6516 H   0  0  0  0  0
    4.6476    0.4597    2.8633 H   0  0  0  0  0
    2.0854   -2.6494    5.0240 H   0  0  0  0  0
    0.7210   -4.6430    5.2969 H   0  0  0  0  0
   -0.0750   -5.8998    3.3152 H   0  0  0  0  0
    0.4909   -5.1394    1.0744 H   0  0  0  0  0
    2.8990   -1.3886   -0.7721 H   0  0  0  0  0
    2.6012    0.9612    4.6750 H   0  0  0  0  0
    2.3051   -0.5533    5.5043 H   0  0  0  0  0
    1.3025   -0.0951    4.0877 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 51  1  0  0  0
 24 25  3  0  0  0
 26 27  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
Nafadotride

>  <PubChem CID>
3408722

>  <Formula>
C22H27N3O2

>  <Molecular Weight>
365.477000

>  <IUPAC Name>
N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC

>  <Isomeric SMILES>
CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC

>  <InChI Std. ID>
InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)

>  <InChI Key>
IDZASIQMRGPBCQ-UHFFFAOYSA-N

