
 CHEMBL470331

 75 80  0  0  0  0  0  0  0  0999 V2000
   -0.9613   -0.6936   -0.2172 C   0  0  0  0  0
    0.1167   -1.4863   -0.9026 C   0  0  0  0  0
    0.4844   -0.2849   -0.0678 C   0  0  0  0  0
    1.1558   -0.4411    1.2709 C   0  0  0  0  0
    2.6197   -0.2613    1.1672 N   0  0  0  0  0
    2.9593    1.1765    1.0390 C   0  0  0  0  0
    4.1185    1.3829    0.0544 C   0  0  0  0  0
    4.5319    2.8542   -0.1383 C   0  0  0  0  0
    5.6409    2.9414   -1.1923 C   0  0  0  0  0
    5.5953    2.5629   -2.5265 C   0  0  0  0  0
    6.7503    2.7165   -3.2969 C   0  0  0  0  0
    7.9241    3.2440   -2.7345 C   0  0  0  0  0
    7.9621    3.6304   -1.3916 C   0  0  0  0  0
    6.8170    3.4766   -0.6266 C   0  0  0  0  0
    6.5631    3.8068    0.7573 C   0  0  0  0  0
    7.3975    4.3791    1.7061 C   0  0  0  0  0
    6.8798    4.6501    2.9748 C   0  0  0  0  0
    5.5388    4.3703    3.2733 C   0  0  0  0  0
    4.6968    3.7997    2.3156 C   0  0  0  0  0
    5.2227    3.4876    1.0700 C   0  0  0  0  0
    3.2485   -0.8636    2.3776 C   0  0  0  0  0
    4.7662   -0.7065    2.4836 C   0  0  0  0  0
    5.2989   -1.3993    3.7185 C   0  0  0  0  0
    5.2485   -0.8145    4.8069 O   0  0  0  0  0
    5.8201   -2.6725    3.5999 N   0  0  0  0  0
    6.6419   -3.1989    4.6872 C   0  0  0  0  0
    6.3370   -4.6694    4.9964 C   0  0  0  0  0
    6.3563   -5.5322    3.7834 N   0  0  0  0  0
    5.5757   -4.9638    2.6488 C   0  0  0  0  0
    5.8806   -3.4765    2.3830 C   0  0  0  0  0
    6.1993   -6.9229    4.0008 C   0  0  0  0  0
    6.3169   -7.5083    5.2798 C   0  0  0  0  0
    6.1605   -8.8853    5.4972 C   0  0  0  0  0
    5.8861   -9.7179    4.4173 C   0  0  0  0  0
    5.7956   -9.1956    3.1303 C   0  0  0  0  0
    5.9702   -7.8179    2.9345 C   0  0  0  0  0
    5.6958  -11.1478    4.6337 N   0  0  0  0  0
    4.9351  -11.7475    3.8607 O   0  0  0  0  0
    6.3034  -11.6696    5.5806 O   0  0  0  0  0
   -1.6022   -0.0691   -0.8288 H   0  0  0  0  0
   -1.4652   -1.1480    0.6283 H   0  0  0  0  0
    0.2032   -1.3982   -1.9798 H   0  0  0  0  0
    0.3446   -2.4744   -0.5204 H   0  0  0  0  0
    0.7780    0.6152   -0.5940 H   0  0  0  0  0
    0.9292   -1.4477    1.6477 H   0  0  0  0  0
    0.7236    0.2664    1.9906 H   0  0  0  0  0
    3.1701    1.5928    2.0262 H   0  0  0  0  0
    2.1120    1.7596    0.6583 H   0  0  0  0  0
    3.8072    0.9698   -0.9151 H   0  0  0  0  0
    4.9974    0.8016    0.3524 H   0  0  0  0  0
    3.6894    3.4814   -0.4514 H   0  0  0  0  0
    4.6920    2.1530   -2.9656 H   0  0  0  0  0
    6.7432    2.4243   -4.3443 H   0  0  0  0  0
    8.8122    3.3566   -3.3520 H   0  0  0  0  0
    8.8710    4.0441   -0.9683 H   0  0  0  0  0
    8.4288    4.6228    1.4753 H   0  0  0  0  0
    7.5173    5.0959    3.7342 H   0  0  0  0  0
    5.1490    4.6054    4.2615 H   0  0  0  0  0
    3.6556    3.6231    2.5582 H   0  0  0  0  0
    3.0205   -1.9381    2.3820 H   0  0  0  0  0
    2.7858   -0.4478    3.2838 H   0  0  0  0  0
    5.0441    0.3483    2.5942 H   0  0  0  0  0
    5.2768   -1.0591    1.5849 H   0  0  0  0  0
    6.5279   -2.6048    5.5996 H   0  0  0  0  0
    7.6871   -3.0960    4.3684 H   0  0  0  0  0
    7.1028   -4.9898    5.7114 H   0  0  0  0  0
    5.3512   -4.7382    5.4748 H   0  0  0  0  0
    5.7962   -5.4803    1.7093 H   0  0  0  0  0
    4.5049   -5.0766    2.8630 H   0  0  0  0  0
    6.8921   -3.3642    1.9743 H   0  0  0  0  0
    5.1752   -3.1124    1.6327 H   0  0  0  0  0
    6.5267   -6.9120    6.1620 H   0  0  0  0  0
    6.2495   -9.2802    6.5068 H   0  0  0  0  0
    5.6032   -9.8374    2.2733 H   0  0  0  0  0
    5.9315   -7.4727    1.9064 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 21  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 51  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 13 14  2  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  2  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 20  2  0  0  0
 19 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 33 34  2  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 74  1  0  0  0
 36 75  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
M  CHG  2  37   1  39  -1
M  END

>  <Chemical Name>
CHEMBL470331

>  <PubChem CID>
44564857

>  <Formula>
C32H36N4O3

>  <Molecular Weight>
524.665000

>  <IUPAC Name>
3-[cyclopropylmethyl-[2-(9H-fluoren-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN(CCC2C3=CC=CC=C3C4=CC=CC=C24)CCC(=O)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CC1CN(CCC2C3=CC=CC=C3C4=CC=CC=C24)CCC(=O)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C32H36N4O3/c37-32(35-21-19-34(20-22-35)25-11-13-26(14-12-25)36(38)39)16-18-33(23-24-9-10-24)17-15-31-29-7-3-1-5-27(29)28-6-2-4-8-30(28)31/h1-8,11-14,24,31H,9-10,15-23H2

>  <InChI Key>
NLLHBKLUNJNCJV-UHFFFAOYSA-N

