
 CHEMBL37629

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.9786  -10.9688    3.1038 C   0  0  0  0  0
    0.7553  -10.3367    2.8889 C   0  0  0  0  0
    0.5141   -9.0756    3.4366 C   0  0  0  0  0
    1.4960   -8.4333    4.2075 C   0  0  0  0  0
    2.7255   -9.0793    4.4109 C   0  0  0  0  0
    2.9637  -10.3403    3.8626 C   0  0  0  0  0
    1.2429   -7.0662    4.7961 C   0  0  0  0  0
    1.6738   -6.0867    3.7684 C   0  0  0  0  0
    2.9165   -5.5831    3.7150 N   0  0  0  0  0
    2.8672   -4.7275    2.6126 O   0  0  0  0  0
    1.5907   -4.7860    2.1344 C   0  0  0  0  0
    0.8108   -5.5883    2.8222 N   0  0  0  0  0
    1.2833   -3.9728    0.9364 C   0  0  0  0  0
    1.5329   -4.7362   -0.3677 C   0  0  0  0  0
    0.6631   -5.9876   -0.5627 C   0  0  0  0  0
   -0.8214   -5.7132   -0.5515 C   0  0  0  0  0
   -1.4000   -4.9044   -1.5433 C   0  0  0  0  0
   -2.7827   -4.6264   -1.5129 C   0  0  0  0  0
   -3.5520   -5.1878   -0.4969 C   0  0  0  0  0
   -3.0086   -6.0080    0.4973 C   0  0  0  0  0
   -1.6320   -6.2556    0.4518 C   0  0  0  0  0
   -4.8483   -4.7743   -0.6962 N   0  0  0  0  0
   -4.9203   -3.9549   -1.7908 C   0  0  0  0  0
   -3.6530   -3.8313   -2.3257 C   0  0  0  0  0
   -3.2607   -3.0145   -3.5213 C   0  0  0  0  0
   -2.9228   -1.5554   -3.1782 C   0  0  0  0  0
   -1.7081   -1.4149   -2.3701 N   0  0  0  0  0
    2.1667  -11.9497    2.6747 H   0  0  0  0  0
   -0.0100  -10.8242    2.2908 H   0  0  0  0  0
   -0.4426   -8.5909    3.2522 H   0  0  0  0  0
    3.5095   -8.5968    4.9912 H   0  0  0  0  0
    3.9208  -10.8293    4.0240 H   0  0  0  0  0
    1.7970   -6.9357    5.7326 H   0  0  0  0  0
    0.1804   -6.9403    5.0317 H   0  0  0  0  0
    1.9109   -3.0734    0.9420 H   0  0  0  0  0
    0.2468   -3.6212    0.9872 H   0  0  0  0  0
    2.5867   -5.0408   -0.4154 H   0  0  0  0  0
    1.3755   -4.0458   -1.2060 H   0  0  0  0  0
    0.9168   -6.7389    0.1950 H   0  0  0  0  0
    0.9155   -6.4492   -1.5263 H   0  0  0  0  0
   -0.7872   -4.4754   -2.3322 H   0  0  0  0  0
   -3.6223   -6.4331    1.2839 H   0  0  0  0  0
   -1.1895   -6.8778    1.2282 H   0  0  0  0  0
   -5.6288   -5.0369   -0.1106 H   0  0  0  0  0
   -5.8673   -3.5271   -2.0947 H   0  0  0  0  0
   -4.0916   -3.0210   -4.2389 H   0  0  0  0  0
   -2.4129   -3.4845   -4.0343 H   0  0  0  0  0
   -3.7608   -1.0908   -2.6456 H   0  0  0  0  0
   -2.7772   -0.9977   -4.1095 H   0  0  0  0  0
   -1.8265   -1.9610   -1.5139 H   0  0  0  0  0
   -1.6191   -0.4454   -2.0702 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL37629

>  <PubChem CID>
10067088

>  <Formula>
C22H24N4O

>  <Molecular Weight>
360.461000

>  <IUPAC Name>
2-[5-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indol-3-yl]ethanamine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2=NOC(=N2)CCCC3=CC4=C(C=C3)NC=C4CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2=NOC(=N2)CCCC3=CC4=C(C=C3)NC=C4CCN

>  <InChI Std. ID>
InChI=1S/C22H24N4O/c23-12-11-18-15-24-20-10-9-17(13-19(18)20)7-4-8-22-25-21(26-27-22)14-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,15,24H,4,7-8,11-12,14,23H2

>  <InChI Key>
JTBDYCCVUAQYMO-UHFFFAOYSA-N

