
 CHEMBL3415016

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.5629   -7.8966   -0.5839 C   0  0  0  0  0
    3.9048   -6.7813   -1.1718 O   0  0  0  0  0
    3.6188   -6.8638   -2.5143 C   0  0  0  0  0
    3.3010   -8.1114   -3.0883 C   0  0  0  0  0
    2.9685   -8.2225   -4.4345 C   0  0  0  0  0
    2.9018   -7.0799   -5.2126 C   0  0  0  0  0
    3.1888   -5.8350   -4.6444 C   0  0  0  0  0
    3.5970   -5.6749   -3.2977 C   0  0  0  0  0
    3.9238   -4.3633   -2.8443 N   0  0  0  0  0
    4.7916   -3.6035   -3.7848 C   0  0  0  0  0
    5.0790   -2.1671   -3.2970 C   0  0  0  0  0
    5.6267   -2.0705   -1.9281 N   0  0  0  0  0
    4.6365   -2.7277   -1.0415 C   0  0  0  0  0
    4.2794   -4.1885   -1.4161 C   0  0  0  0  0
    6.9556   -2.6892   -1.7857 C   0  0  0  0  0
    8.0436   -2.1263   -2.7070 C   0  0  0  0  0
    8.2239   -0.6198   -2.5684 C   0  0  0  0  0
    9.3348   -0.1545   -3.3721 N   0  0  0  0  0
    9.2108    0.1170   -4.7159 C   0  0  0  0  0
    8.1604   -0.0005   -5.3335 O   0  0  0  0  0
   10.4251    0.6031   -5.3347 C   0  0  0  0  0
   11.7533    0.4876   -4.9630 C   0  0  0  0  0
   12.5488    1.1832   -5.9120 C   0  0  0  0  0
   11.6807    1.7062   -6.8704 C   0  0  0  0  0
   10.4083    1.3124   -6.5151 N   0  0  0  0  0
   12.1477    2.4691   -7.9563 C   0  0  0  0  0
   13.5308    2.6992   -8.0610 C   0  0  0  0  0
   14.4100    2.1790   -7.1127 C   0  0  0  0  0
   13.9317    1.4193   -6.0387 C   0  0  0  0  0
   11.2595    3.0417   -8.9654 N   0  0  0  0  0
   11.7168    3.2150  -10.1067 O   0  0  0  0  0
   10.0999    3.3032   -8.6173 O   0  0  0  0  0
    5.3583   -8.2891   -1.2269 H   0  0  0  0  0
    3.8411   -8.6766   -0.3260 H   0  0  0  0  0
    5.0272   -7.5540    0.3456 H   0  0  0  0  0
    3.2876   -9.0178   -2.4920 H   0  0  0  0  0
    2.7355   -9.1932   -4.8645 H   0  0  0  0  0
    2.6114   -7.1441   -6.2575 H   0  0  0  0  0
    3.0591   -4.9703   -5.2880 H   0  0  0  0  0
    4.3191   -3.4871   -4.7636 H   0  0  0  0  0
    5.7353   -4.1433   -3.9343 H   0  0  0  0  0
    5.7328   -1.6596   -4.0145 H   0  0  0  0  0
    4.1407   -1.5954   -3.3264 H   0  0  0  0  0
    4.9916   -2.6963   -0.0041 H   0  0  0  0  0
    3.7170   -2.1278   -1.0533 H   0  0  0  0  0
    5.1449   -4.8110   -1.1625 H   0  0  0  0  0
    3.4281   -4.4746   -0.7863 H   0  0  0  0  0
    6.9223   -3.7729   -1.9456 H   0  0  0  0  0
    7.2904   -2.5438   -0.7500 H   0  0  0  0  0
    7.8368   -2.3914   -3.7511 H   0  0  0  0  0
    8.9914   -2.6261   -2.4635 H   0  0  0  0  0
    8.4487   -0.3557   -1.5296 H   0  0  0  0  0
    7.3222   -0.0792   -2.8725 H   0  0  0  0  0
   10.2001    0.0696   -2.9065 H   0  0  0  0  0
   12.1271   -0.0445   -4.0961 H   0  0  0  0  0
    9.5612    1.5480   -7.0198 H   0  0  0  0  0
   13.9337    3.2912   -8.8826 H   0  0  0  0  0
   15.4781    2.3657   -7.2039 H   0  0  0  0  0
   14.6260    1.0199   -5.3041 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL3415016

>  <PubChem CID>
73437730

>  <Formula>
C23H27N5O4

>  <Molecular Weight>
437.500000

>  <IUPAC Name>
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-7-nitro-1H-indole-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC4=C(N3)C(=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC4=C(N3)C(=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H27N5O4/c1-32-21-9-3-2-7-19(21)27-14-12-26(13-15-27)11-5-10-24-23(29)18-16-17-6-4-8-20(28(30)31)22(17)25-18/h2-4,6-9,16,25H,5,10-15H2,1H3,(H,24,29)

>  <InChI Key>
FKSSSJHSNYWMJK-UHFFFAOYSA-N

