
 CHEMBL84107

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.7479    1.2244    0.7662 C   0  0  0  0  0
    1.1601    2.3824   -0.1325 C   0  0  0  0  0
    2.0077    1.7555   -1.2447 C   0  0  0  0  0
    1.7563    0.3009   -1.1388 N   0  0  0  0  0
    1.5914    0.0582    0.2970 C   0  0  0  0  0
    1.6957    2.2865   -2.6534 C   0  0  0  0  0
    1.8993    3.7636   -2.8119 C   0  0  0  0  0
    0.9005    4.6978   -3.0180 C   0  0  0  0  0
    1.4781    5.9321   -3.1229 N   0  0  0  0  0
    2.8410    5.8303   -2.9883 C   0  0  0  0  0
    3.1403    4.4819   -2.8017 C   0  0  0  0  0
    4.4972    4.1124   -2.6565 C   0  0  0  0  0
    5.5124    5.0891   -2.6654 C   0  0  0  0  0
    5.1537    6.4251   -2.8669 C   0  0  0  0  0
    3.8215    6.8228   -3.0290 C   0  0  0  0  0
    6.8609    4.6801   -2.5661 N   0  0  0  0  0
    7.9793    5.4028   -2.0971 C   0  0  0  0  0
    9.2835    5.0049   -2.4048 C   0  0  0  0  0
   10.3880    5.7567   -1.9843 C   0  0  0  0  0
   10.1672    6.9057   -1.2393 C   0  0  0  0  0
    8.8572    7.2496   -0.9590 C   0  0  0  0  0
    7.7848    6.5352   -1.3743 N   0  0  0  0  0
    9.5177    3.8043   -3.1749 N   0  0  0  0  0
   10.3909    3.8517   -4.0537 O   0  0  0  0  0
    8.8639    2.7931   -2.8751 O   0  0  0  0  0
    0.9007    1.4477    1.8257 H   0  0  0  0  0
   -0.3165    1.0070    0.6175 H   0  0  0  0  0
    1.7542    3.1106    0.4306 H   0  0  0  0  0
    0.2674    2.8959   -0.5076 H   0  0  0  0  0
    3.0678    1.9272   -1.0196 H   0  0  0  0  0
    0.8728    0.0855   -1.6031 H   0  0  0  0  0
    1.1092   -0.9052    0.4910 H   0  0  0  0  0
    2.5709    0.0545    0.7904 H   0  0  0  0  0
    0.6586    2.0400   -2.9174 H   0  0  0  0  0
    2.3269    1.7674   -3.3873 H   0  0  0  0  0
   -0.1727    4.5836   -3.1031 H   0  0  0  0  0
    0.9820    6.7973   -3.2827 H   0  0  0  0  0
    4.7467    3.0628   -2.5312 H   0  0  0  0  0
    5.9216    7.1929   -2.9187 H   0  0  0  0  0
    3.5727    7.8671   -3.1880 H   0  0  0  0  0
    6.9613    3.6823   -2.3829 H   0  0  0  0  0
   11.4030    5.4545   -2.2309 H   0  0  0  0  0
   10.9898    7.5190   -0.8880 H   0  0  0  0  0
    8.6210    8.1381   -0.3788 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  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 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL84107

>  <PubChem CID>
10427186

>  <Formula>
C18H19N5O2

>  <Molecular Weight>
337.383000

>  <IUPAC Name>
N-(3-nitropyridin-2-yl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-amine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(NC1)CC2=CNC3=C2C=C(C=C3)NC4=C(C=CC=N4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1C[C@@H](NC1)CC2=CNC3=C2C=C(C=C3)NC4=C(C=CC=N4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H19N5O2/c24-23(25)17-4-2-8-20-18(17)22-14-5-6-16-15(10-14)12(11-21-16)9-13-3-1-7-19-13/h2,4-6,8,10-11,13,19,21H,1,3,7,9H2,(H,20,22)/t13-/m1/s1

>  <InChI Key>
QGSFFVWTEIOHEG-CYBMUJFWSA-N

