
 CHEMBL84942

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.5924   -1.4974    4.5350 C   0  0  0  0  0
    3.1189   -1.5416    3.1833 N   0  0  0  0  0
    2.2938   -0.8320    2.2122 C   0  0  0  0  0
    3.2019   -0.7551    0.9940 C   0  0  0  0  0
    4.6153   -0.6134    1.5753 C   0  0  0  0  0
    4.4611   -0.9582    3.0672 C   0  0  0  0  0
    5.6534   -1.4322    0.8556 C   0  0  0  0  0
    6.7638   -0.9367    0.1966 C   0  0  0  0  0
    7.4616   -1.9898   -0.3321 N   0  0  0  0  0
    6.8282   -3.1744   -0.0434 C   0  0  0  0  0
    5.6937   -2.8592    0.6999 C   0  0  0  0  0
    4.8580   -3.9169    1.1203 C   0  0  0  0  0
    5.1213   -5.2428    0.7497 C   0  0  0  0  0
    6.2999   -5.5092    0.0396 C   0  0  0  0  0
    7.1689   -4.4892   -0.3748 C   0  0  0  0  0
    4.2908   -6.3217    1.1350 N   0  0  0  0  0
    2.9044   -6.3198    1.4256 C   0  0  0  0  0
    2.2646   -7.4506    1.9428 C   0  0  0  0  0
    0.9077   -7.4130    2.2995 C   0  0  0  0  0
    0.2043   -6.2280    2.1360 C   0  0  0  0  0
    0.8852   -5.1447    1.6173 C   0  0  0  0  0
    2.1892   -5.1791    1.2613 N   0  0  0  0  0
    2.9841   -8.6985    2.0975 N   0  0  0  0  0
    2.6903   -9.4113    3.0675 O   0  0  0  0  0
    3.8144   -8.9973    1.2253 O   0  0  0  0  0
    3.2492   -2.0464    5.2190 H   0  0  0  0  0
    1.6118   -1.9844    4.5774 H   0  0  0  0  0
    2.4844   -0.4734    4.9095 H   0  0  0  0  0
    2.0379    0.1779    2.5559 H   0  0  0  0  0
    1.3687   -1.3719    1.9864 H   0  0  0  0  0
    3.0917   -1.6594    0.3840 H   0  0  0  0  0
    2.9426    0.0971    0.3563 H   0  0  0  0  0
    4.9063    0.4444    1.5049 H   0  0  0  0  0
    5.2285   -1.6458    3.4384 H   0  0  0  0  0
    4.5307   -0.0304    3.6510 H   0  0  0  0  0
    7.1140    0.0774    0.0578 H   0  0  0  0  0
    8.3149   -1.9131   -0.8672 H   0  0  0  0  0
    3.9916   -3.6794    1.7274 H   0  0  0  0  0
    6.5567   -6.5341   -0.2197 H   0  0  0  0  0
    8.0653   -4.7199   -0.9403 H   0  0  0  0  0
    4.5597   -7.1898    0.6722 H   0  0  0  0  0
    0.4042   -8.2897    2.6997 H   0  0  0  0  0
   -0.8432   -6.1489    2.4047 H   0  0  0  0  0
    0.3958   -4.1856    1.4704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  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  7  1  0  0  0
  5 33  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>
CHEMBL84942

>  <PubChem CID>
5492087

>  <Formula>
C18H19N5O2

>  <Molecular Weight>
337.383000

>  <IUPAC Name>
3-(1-methylpyrrolidin-3-yl)-N-(3-nitropyridin-2-yl)-1H-indol-5-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(C1)C2=CNC3=C2C=C(C=C3)NC4=C(C=CC=N4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1CCC(C1)C2=CNC3=C2C=C(C=C3)NC4=C(C=CC=N4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H19N5O2/c1-22-8-6-12(11-22)15-10-20-16-5-4-13(9-14(15)16)21-18-17(23(24)25)3-2-7-19-18/h2-5,7,9-10,12,20H,6,8,11H2,1H3,(H,19,21)

>  <InChI Key>
GKTWNPQNDWIPDK-UHFFFAOYSA-N

