
 CHEMBL307000

 47 49  0  0  0  0  0  0  0  0999 V2000
    8.6270    0.7125   -6.6741 C   0  0  0  0  0
    9.0977    0.8907   -5.3746 C   0  0  0  0  0
    8.2718    0.6088   -4.2807 C   0  0  0  0  0
    6.9681    0.1373   -4.4827 C   0  0  0  0  0
    6.5079   -0.0420   -5.7957 C   0  0  0  0  0
    7.3326    0.2457   -6.8864 C   0  0  0  0  0
    6.0128   -0.1532   -3.3660 C   0  0  0  0  0
    4.8668   -0.5184   -3.6167 O   0  0  0  0  0
    6.4706    0.0076   -2.0737 N   0  0  0  0  0
    5.6510   -0.3784   -0.9387 C   0  0  0  0  0
    5.7802   -1.8728   -0.6383 C   0  0  0  0  0
    7.1575   -2.1599   -0.2217 N   0  0  0  0  0
    7.8024   -3.1272   -0.7652 C   0  0  0  0  0
    7.4065   -3.9908   -1.7372 N   0  0  0  0  0
    9.0747   -3.4096   -0.3336 N   0  0  0  0  0
    9.6454   -4.6576   -0.4284 N   0  0  0  0  0
   10.7662   -4.7798    0.2077 C   0  0  0  0  0
   11.4360   -6.0613    0.2467 C   0  0  0  0  0
   10.9567   -7.2512   -0.2716 C   0  0  0  0  0
   11.8717   -8.2346   -0.0134 N   0  0  0  0  0
   12.9513   -7.7137    0.6610 C   0  0  0  0  0
   12.7043   -6.3506    0.8418 C   0  0  0  0  0
   13.6713   -5.5776    1.5177 C   0  0  0  0  0
   14.8335   -6.1940    1.9757 C   0  0  0  0  0
   15.0615   -7.5518    1.7854 C   0  0  0  0  0
   14.1158   -8.3409    1.1224 C   0  0  0  0  0
   15.7450   -5.4066    2.6190 O   0  0  0  0  0
    9.2690    0.9400   -7.5222 H   0  0  0  0  0
   10.1080    1.2575   -5.2103 H   0  0  0  0  0
    8.6738    0.7800   -3.2892 H   0  0  0  0  0
    5.4965   -0.4010   -5.9765 H   0  0  0  0  0
    6.9597    0.1097   -7.8980 H   0  0  0  0  0
    7.4625    0.0068   -1.8950 H   0  0  0  0  0
    4.6049   -0.1270   -1.1430 H   0  0  0  0  0
    5.9881    0.2180   -0.0842 H   0  0  0  0  0
    5.4519   -2.4450   -1.5099 H   0  0  0  0  0
    5.1125   -2.1288    0.1916 H   0  0  0  0  0
    6.4206   -4.1995   -1.7755 H   0  0  0  0  0
    7.9946   -4.8215   -1.7111 H   0  0  0  0  0
    9.3406   -2.7965    0.4344 H   0  0  0  0  0
   11.2403   -3.9397    0.7441 H   0  0  0  0  0
   10.0358   -7.4752   -0.7950 H   0  0  0  0  0
   11.7733   -9.2057   -0.2778 H   0  0  0  0  0
   13.5257   -4.5148    1.6825 H   0  0  0  0  0
   15.9720   -8.0211    2.1471 H   0  0  0  0  0
   14.2858   -9.4024    0.9710 H   0  0  0  0  0
   16.5084   -5.9533    2.8658 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  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307000

>  <PubChem CID>
135433983

>  <Formula>
C19H20N6O2

>  <Molecular Weight>
364.409000

>  <IUPAC Name>
N-[2-[[amino-[(2E)-2-[(5-hydroxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]ethyl]benzamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NCCN=C(N)NN=CC2=CNC3=C2C=C(C=C3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NCCN=C(N)N/N=C/C2=CNC3=C2C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C19H20N6O2/c20-19(22-9-8-21-18(27)13-4-2-1-3-5-13)25-24-12-14-11-23-17-7-6-15(26)10-16(14)17/h1-7,10-12,23,26H,8-9H2,(H,21,27)(H3,20,22,25)/b24-12+

>  <InChI Key>
CFOMKCJSDITCKK-WYMPLXKRSA-N

