
 CHEMBL307041

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.4658    0.0997   -6.2589 C   0  0  0  0  0
    5.7135    0.3883   -5.4399 C   0  0  0  0  0
    5.3636    0.9604   -4.0664 C   0  0  0  0  0
    6.6244    1.2946   -3.2697 C   0  0  0  0  0
    6.2848    1.8301   -1.8804 C   0  0  0  0  0
    7.5212    2.2331   -1.2072 N   0  0  0  0  0
    7.8535    3.4738   -1.2247 C   0  0  0  0  0
    7.2312    4.5065   -1.8552 N   0  0  0  0  0
    8.9986    3.8875   -0.5921 N   0  0  0  0  0
    9.5103    5.1559   -0.6453 N   0  0  0  0  0
   10.7344    5.2700   -0.2429 C   0  0  0  0  0
   11.3627    6.5745   -0.2629 C   0  0  0  0  0
   10.7197    7.7854   -0.4429 C   0  0  0  0  0
   11.6551    8.7828   -0.4043 N   0  0  0  0  0
   12.9093    8.2492   -0.2190 C   0  0  0  0  0
   12.7539    6.8665   -0.1063 C   0  0  0  0  0
   13.9018    6.0805    0.1114 C   0  0  0  0  0
   15.1492    6.7086    0.2208 C   0  0  0  0  0
   15.2854    8.0829    0.0690 C   0  0  0  0  0
   14.1570    8.8822   -0.1445 C   0  0  0  0  0
   16.2159    5.8261    0.4952 O   0  0  0  0  0
   17.3026    6.1970    1.2705 C   0  0  0  0  0
   17.6591    7.3250    1.5693 O   0  0  0  0  0
   17.9170    4.9664    1.8359 C   0  0  0  0  0
   17.6848    3.6905    1.3029 C   0  0  0  0  0
   18.2077    2.5624    1.9391 C   0  0  0  0  0
   18.9657    2.7032    3.1016 C   0  0  0  0  0
   19.2175    3.9712    3.6240 C   0  0  0  0  0
   18.6984    5.1012    2.9912 C   0  0  0  0  0
    4.7401   -0.3224   -7.2307 H   0  0  0  0  0
    3.8936    1.0160   -6.4364 H   0  0  0  0  0
    3.8167   -0.6177   -5.7470 H   0  0  0  0  0
    6.3473    1.0947   -5.9888 H   0  0  0  0  0
    6.2881   -0.5375   -5.3203 H   0  0  0  0  0
    4.7544    0.2376   -3.5105 H   0  0  0  0  0
    4.7586    1.8672   -4.1890 H   0  0  0  0  0
    7.2182    2.0346   -3.8203 H   0  0  0  0  0
    7.2528    0.4007   -3.1701 H   0  0  0  0  0
    5.8138    1.0382   -1.2864 H   0  0  0  0  0
    5.5478    2.6398   -1.9367 H   0  0  0  0  0
    6.8221    4.2702   -2.7468 H   0  0  0  0  0
    7.8767    5.2928   -1.9086 H   0  0  0  0  0
    9.4920    3.1281   -0.1294 H   0  0  0  0  0
   11.3386    4.4096    0.0967 H   0  0  0  0  0
    9.6714    8.0145   -0.5869 H   0  0  0  0  0
   11.4598    9.7700   -0.5016 H   0  0  0  0  0
   13.8279    5.0026    0.2122 H   0  0  0  0  0
   16.2584    8.5626    0.1222 H   0  0  0  0  0
   14.2546    9.9589   -0.2427 H   0  0  0  0  0
   17.0900    3.5560    0.4029 H   0  0  0  0  0
   18.0149    1.5712    1.5351 H   0  0  0  0  0
   19.3589    1.8226    3.6043 H   0  0  0  0  0
   19.8064    4.0807    4.5314 H   0  0  0  0  0
   18.8850    6.0864    3.4156 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  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  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307041

>  <PubChem CID>
135531235

>  <Formula>
C22H25N5O2

>  <Molecular Weight>
391.475000

>  <IUPAC Name>
[3-[(E)-[(N'-pentylcarbamimidoyl)hydrazinylidene]methyl]-1H-indol-5-yl] benzoate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H25N5O2/c1-2-3-7-12-24-22(23)27-26-15-17-14-25-20-11-10-18(13-19(17)20)29-21(28)16-8-5-4-6-9-16/h4-6,8-11,13-15,25H,2-3,7,12H2,1H3,(H3,23,24,27)/b26-15+

>  <InChI Key>
DLBDDIWGYRHCDI-CVKSISIWSA-N

