
 CHEMBL314213

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5008   -1.2201    1.9706 C   0  0  0  0  0
    3.6195   -0.5113    0.6930 N   0  0  0  0  0
    2.3627   -0.6174   -0.0489 C   0  0  0  0  0
    4.0045    0.8950    0.9400 C   0  0  0  0  0
    4.2827    1.7110   -0.3355 C   0  0  0  0  0
    4.7840    3.0900   -0.0238 C   0  0  0  0  0
    4.0160    4.2245    0.1550 C   0  0  0  0  0
    4.8548    5.2734    0.4195 N   0  0  0  0  0
    6.1626    4.8504    0.4174 C   0  0  0  0  0
    6.1503    3.4858    0.1367 C   0  0  0  0  0
    7.3830    2.8014    0.0726 C   0  0  0  0  0
    8.5954    3.4846    0.2513 C   0  0  0  0  0
    8.5504    4.8508    0.5660 C   0  0  0  0  0
    7.3441    5.5601    0.6450 C   0  0  0  0  0
    9.8486    2.8313    0.2268 N   0  0  0  0  0
   10.2287    1.6431   -0.4395 C   0  0  0  0  0
   11.4419    1.0081   -0.1557 C   0  0  0  0  0
   11.7852   -0.2046   -0.7706 C   0  0  0  0  0
   10.8991   -0.7655   -1.6788 C   0  0  0  0  0
    9.7180   -0.0922   -1.9257 C   0  0  0  0  0
    9.3791    1.0759   -1.3313 N   0  0  0  0  0
   12.3777    1.5983    0.7780 N   0  0  0  0  0
   12.9833    0.8329    1.5406 O   0  0  0  0  0
   12.5456    2.8272    0.7217 O   0  0  0  0  0
    4.4503   -1.1947    2.5176 H   0  0  0  0  0
    3.2661   -2.2779    1.8046 H   0  0  0  0  0
    2.7213   -0.7907    2.6105 H   0  0  0  0  0
    2.0672   -1.6676   -0.1599 H   0  0  0  0  0
    2.4717   -0.2302   -1.0669 H   0  0  0  0  0
    1.5433   -0.0823    0.4448 H   0  0  0  0  0
    4.9212    0.8998    1.5456 H   0  0  0  0  0
    3.2350    1.4022    1.5389 H   0  0  0  0  0
    3.3700    1.8055   -0.9362 H   0  0  0  0  0
    5.0164    1.1864   -0.9597 H   0  0  0  0  0
    2.9454    4.3727    0.1140 H   0  0  0  0  0
    4.5619    6.2250    0.5905 H   0  0  0  0  0
    7.3728    1.7336   -0.1179 H   0  0  0  0  0
    9.4741    5.3960    0.7495 H   0  0  0  0  0
    7.3369    6.6202    0.8757 H   0  0  0  0  0
   10.6265    3.4897    0.2622 H   0  0  0  0  0
   12.7251   -0.7034   -0.5492 H   0  0  0  0  0
   11.1194   -1.7024   -2.1795 H   0  0  0  0  0
    8.9826   -0.4812   -2.6252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 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
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL314213

>  <PubChem CID>
10381677

>  <Formula>
C17H19N5O2

>  <Molecular Weight>
325.372000

>  <IUPAC Name>
3-[2-(dimethylamino)ethyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)NC3=C(C=CC=N3)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)NC3=C(C=CC=N3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H19N5O2/c1-21(2)9-7-12-11-19-15-6-5-13(10-14(12)15)20-17-16(22(23)24)4-3-8-18-17/h3-6,8,10-11,19H,7,9H2,1-2H3,(H,18,20)

>  <InChI Key>
SZQUYNBBTURBHB-UHFFFAOYSA-N

