
 CHEMBL103439

 79 84  0  0  0  0  0  0  0  0999 V2000
    3.1419   10.2732   -6.0412 C   0  0  0  0  0
    2.1131    9.7118   -5.0928 C   0  0  0  0  0
    2.4271    9.2176   -3.8065 C   0  0  0  0  0
    1.3912    8.6897   -3.0158 C   0  0  0  0  0
    0.0808    8.5910   -3.4921 C   0  0  0  0  0
   -0.2087    9.0442   -4.7739 C   0  0  0  0  0
    0.7876    9.6112   -5.5735 C   0  0  0  0  0
   -1.5643    8.9010   -5.2962 N   0  0  0  0  0
   -1.9636    9.7667   -6.0888 O   0  0  0  0  0
   -2.2209    7.9175   -4.9240 O   0  0  0  0  0
    3.7817    9.2123   -3.3704 N   0  0  0  0  0
    4.2753    8.6711   -2.2026 C   0  0  0  0  0
    3.6177    8.1619   -1.3022 O   0  0  0  0  0
    5.6587    8.6434   -2.1907 N   0  0  0  0  0
    6.3953    8.1056   -1.0029 C   0  0  0  0  0
    6.1969    8.9876    0.2670 C   0  0  0  0  0
    6.8020   10.3988    0.1517 C   0  0  0  0  0
    8.1345   10.3262   -0.5015 C   0  0  0  0  0
    8.6357    9.2622   -1.2170 C   0  0  0  0  0
    7.9078    7.9723   -1.3634 C   0  0  0  0  0
    9.9220    9.6265   -1.6943 C   0  0  0  0  0
   10.8959    8.9795   -2.4797 C   0  0  0  0  0
   12.1007    9.6332   -2.7511 C   0  0  0  0  0
   12.3477   10.9074   -2.2426 C   0  0  0  0  0
   11.3962   11.5691   -1.4585 C   0  0  0  0  0
   10.1881   10.9071   -1.2057 C   0  0  0  0  0
    9.0867   11.3087   -0.4771 N   0  0  0  0  0
    5.9460    6.6376   -0.7204 C   0  0  0  0  0
    5.8175    6.1756    0.4108 O   0  0  0  0  0
    5.8857    5.8427   -1.8565 N   0  0  0  0  0
    5.2455    4.5383   -1.7876 C   0  0  0  0  0
    5.3920    3.6602   -3.0688 C   0  0  0  0  0
    6.8986    3.3544   -3.3298 C   0  0  0  0  0
    7.5433    2.4658   -2.2643 C   0  0  0  0  0
    6.7659    1.1686   -2.0687 C   0  0  0  0  0
    5.2928    1.4214   -1.7709 C   0  0  0  0  0
    4.6430    2.3154   -2.8292 C   0  0  0  0  0
    4.7792    4.2981   -4.3340 C   0  0  0  0  0
    3.9713    5.4364   -4.3164 C   0  0  0  0  0
    3.4823    5.9531   -5.5155 C   0  0  0  0  0
    3.7648    5.3101   -6.7090 C   0  0  0  0  0
    4.5306    4.1655   -6.6527 C   0  0  0  0  0
    5.0428    3.6625   -5.5083 N   0  0  0  0  0
    3.6449    9.4568   -6.5675 H   0  0  0  0  0
    3.8815   10.8842   -5.5162 H   0  0  0  0  0
    2.6749   10.9278   -6.7856 H   0  0  0  0  0
    1.5656    8.3174   -2.0118 H   0  0  0  0  0
   -0.6875    8.1523   -2.8574 H   0  0  0  0  0
    0.5424    9.9575   -6.5778 H   0  0  0  0  0
    4.4754    9.5417   -4.0229 H   0  0  0  0  0
    6.1052    9.4404   -2.6226 H   0  0  0  0  0
    6.6723    8.4869    1.1221 H   0  0  0  0  0
    5.1364    9.0762    0.5292 H   0  0  0  0  0
    6.8802   10.8479    1.1481 H   0  0  0  0  0
    6.1425   11.0374   -0.4475 H   0  0  0  0  0
    8.0259    7.5982   -2.3890 H   0  0  0  0  0
    8.3913    7.2418   -0.7005 H   0  0  0  0  0
   10.7170    7.9825   -2.8699 H   0  0  0  0  0
   12.8549    9.1373   -3.3586 H   0  0  0  0  0
   13.2961   11.3933   -2.4556 H   0  0  0  0  0
   11.5975   12.5574   -1.0587 H   0  0  0  0  0
    9.0118   12.1929    0.0069 H   0  0  0  0  0
    5.8616    6.3500   -2.7335 H   0  0  0  0  0
    4.1869    4.7140   -1.5566 H   0  0  0  0  0
    5.6559    4.0302   -0.9094 H   0  0  0  0  0
    7.4703    4.2861   -3.4238 H   0  0  0  0  0
    7.0213    2.8357   -4.2902 H   0  0  0  0  0
    8.5701    2.2278   -2.5664 H   0  0  0  0  0
    7.6189    3.0039   -1.3132 H   0  0  0  0  0
    6.8509    0.5553   -2.9745 H   0  0  0  0  0
    7.2133    0.5900   -1.2526 H   0  0  0  0  0
    4.7612    0.4631   -1.7326 H   0  0  0  0  0
    5.1868    1.8691   -0.7765 H   0  0  0  0  0
    4.5958    1.7385   -3.7632 H   0  0  0  0  0
    3.6005    2.5100   -2.5453 H   0  0  0  0  0
    3.6985    5.9402   -3.3955 H   0  0  0  0  0
    2.8659    6.8462   -5.5117 H   0  0  0  0  0
    3.3838    5.6806   -7.6536 H   0  0  0  0  0
    4.7624    3.5990   -7.5499 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 49  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 76  1  0  0  0
 40 41  2  0  0  0
 40 77  1  0  0  0
 41 42  1  0  0  0
 41 78  1  0  0  0
 42 43  2  0  0  0
 42 79  1  0  0  0
M  CHG  2   8   1  10  -1
M  END

>  <Chemical Name>
CHEMBL103439

>  <PubChem CID>
44334387

>  <Formula>
C33H36N6O4

>  <Molecular Weight>
580.689000

>  <IUPAC Name>
3-[(2-methyl-4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)NC2(CCC3=C(C2)C4=CC=CC=C4N3)C(=O)NCC5(CCCCC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)NC2(CCC3=C(C2)C4=CC=CC=C4N3)C(=O)NCC5(CCCCC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C33H36N6O4/c1-22-19-23(39(42)43)12-13-26(22)37-31(41)38-33(17-14-28-25(20-33)24-9-3-4-10-27(24)36-28)30(40)35-21-32(15-6-2-7-16-32)29-11-5-8-18-34-29/h3-5,8-13,18-19,36H,2,6-7,14-17,20-21H2,1H3,(H,35,40)(H2,37,38,41)

>  <InChI Key>
HBAZYEVCASKUKH-UHFFFAOYSA-N

