
 CHEMBL69040

 62 66  0  0  0  0  0  0  0  0999 V2000
   -0.1354    1.2037   -1.5378 C   0  0  0  0  0
   -0.4335   -0.2905   -1.2590 C   0  0  0  0  0
   -0.3625   -0.6903    0.1892 C   0  0  0  0  0
   -0.0494    0.2595    1.1417 C   0  0  0  0  0
   -0.2944    0.0580    2.4916 C   0  0  0  0  0
   -0.6957   -1.1635    2.9789 C   0  0  0  0  0
   -0.8963   -2.1869    2.0434 C   0  0  0  0  0
   -0.7566   -1.9473    0.6585 C   0  0  0  0  0
   -0.2153    1.2767    3.1518 N   0  0  0  0  0
    0.0054    2.3213    2.2478 C   0  0  0  0  0
   -0.0392    3.5116    2.5180 O   0  0  0  0  0
    0.3862    1.6801    0.8870 C   0  0  0  0  0
   -0.3953    2.1477   -0.3425 C   0  0  0  0  0
    1.9318    1.7223    0.7394 C   0  0  0  0  0
    2.4884    3.1135    0.4133 C   0  0  0  0  0
    4.0217    3.1164    0.3756 C   0  0  0  0  0
    4.5482    4.5469    0.1921 C   0  0  0  0  0
    6.0095    4.6300    0.0410 N   0  0  0  0  0
    6.4175    6.0201   -0.2947 C   0  0  0  0  0
    6.2917    7.0416    0.8664 C   0  0  0  0  0
    7.0404    6.5643    2.0562 N   0  0  0  0  0
    6.6507    5.1911    2.4534 C   0  0  0  0  0
    6.7646    4.2230    1.2508 C   0  0  0  0  0
    7.1817    7.5212    3.0748 C   0  0  0  0  0
    6.4404    7.4510    4.2688 C   0  0  0  0  0
    6.5849    8.4001    5.2930 C   0  0  0  0  0
    7.4771    9.4593    5.1570 C   0  0  0  0  0
    8.2325    9.5687    3.9963 C   0  0  0  0  0
    8.0788    8.6057    2.9841 C   0  0  0  0  0
    8.9586    8.7389    1.8428 N   0  0  0  0  0
   10.0217    8.1039    1.8650 O   0  0  0  0  0
    8.6232    9.5546    0.9696 O   0  0  0  0  0
    0.9128    1.2991   -1.8470 H   0  0  0  0  0
   -0.7257    1.5320   -2.4018 H   0  0  0  0  0
    0.2443   -0.9158   -1.8513 H   0  0  0  0  0
   -1.4542   -0.4956   -1.6073 H   0  0  0  0  0
   -0.8872   -1.3265    4.0325 H   0  0  0  0  0
   -1.2236   -3.1675    2.3830 H   0  0  0  0  0
   -1.0069   -2.7396   -0.0443 H   0  0  0  0  0
   -0.4856    1.4372    4.1102 H   0  0  0  0  0
   -1.4728    2.1643   -0.1282 H   0  0  0  0  0
   -0.1318    3.1758   -0.6128 H   0  0  0  0  0
    2.2662    1.0161   -0.0314 H   0  0  0  0  0
    2.3984    1.3757    1.6727 H   0  0  0  0  0
    2.1509    3.8339    1.1661 H   0  0  0  0  0
    2.1103    3.4548   -0.5565 H   0  0  0  0  0
    4.3703    2.4780   -0.4453 H   0  0  0  0  0
    4.3983    2.6879    1.3104 H   0  0  0  0  0
    4.1900    5.1687    1.0203 H   0  0  0  0  0
    4.0865    4.9473   -0.7203 H   0  0  0  0  0
    5.8506    6.3783   -1.1626 H   0  0  0  0  0
    7.4663    5.9910   -0.6198 H   0  0  0  0  0
    6.6713    8.0020    0.5080 H   0  0  0  0  0
    5.2373    7.1940    1.1278 H   0  0  0  0  0
    7.3138    4.8319    3.2499 H   0  0  0  0  0
    5.6216    5.1700    2.8310 H   0  0  0  0  0
    7.8240    4.1483    0.9696 H   0  0  0  0  0
    6.4848    3.2122    1.5649 H   0  0  0  0  0
    5.7162    6.6573    4.4307 H   0  0  0  0  0
    5.9929    8.3043    6.2010 H   0  0  0  0  0
    7.5872   10.1886    5.9558 H   0  0  0  0  0
    8.9443   10.3835    3.8858 H   0  0  0  0  0
  1 13  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  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>
CHEMBL69040

>  <PubChem CID>
11059148

>  <Formula>
C25H30N4O3

>  <Molecular Weight>
434.540000

>  <IUPAC Name>
2a-[4-[4-(2-nitrophenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C3C(=CC=C2)NC(=O)C3(C1)CCCCN4CCN(CC4)C5=CC=CC=C5[N+](=O)[O-]

>  <Isomeric SMILES>
C1CC2=C3C(=CC=C2)NC(=O)C3(C1)CCCCN4CCN(CC4)C5=CC=CC=C5[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C25H30N4O3/c30-24-25(13-6-8-19-7-5-9-20(26-24)23(19)25)12-3-4-14-27-15-17-28(18-16-27)21-10-1-2-11-22(21)29(31)32/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H,26,30)

>  <InChI Key>
APZGUZGUBUKLKQ-UHFFFAOYSA-N

