
 CHEMBL514027

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.1703   -1.0846   -1.2517 C   0  0  0  0  0
    2.0604   -0.5127    0.1710 C   0  0  0  0  0
    2.4316   -1.5883    1.1989 C   0  0  0  0  0
    2.7907    0.7732    0.3039 N   0  0  0  0  0
    2.4402    1.5167    1.5400 C   0  0  0  0  0
    0.9823    2.0128    1.5560 C   0  0  0  0  0
    0.6126    2.8900    2.7619 C   0  0  0  0  0
    1.4096    4.1800    2.9044 C   0  0  0  0  0
    1.5663    5.2053    1.9846 C   0  0  0  0  0
    2.3155    6.3209    2.3645 C   0  0  0  0  0
    2.8915    6.3986    3.6436 C   0  0  0  0  0
    2.7269    5.3625    4.5681 C   0  0  0  0  0
    1.9806    4.2568    4.1946 C   0  0  0  0  0
    1.6288    3.0640    4.9365 C   0  0  0  0  0
    1.9418    2.6822    6.2308 C   0  0  0  0  0
    1.4526    1.4598    6.7019 C   0  0  0  0  0
    0.6620    0.6362    5.8832 C   0  0  0  0  0
    0.3434    1.0201    4.5794 C   0  0  0  0  0
    0.8339    2.2319    4.1177 C   0  0  0  0  0
    4.2627    0.6259    0.1757 C   0  0  0  0  0
    4.9254    1.9479   -0.2319 C   0  0  0  0  0
    6.4052    1.7889   -0.5393 C   0  0  0  0  0
    7.0116    0.7557   -0.2592 O   0  0  0  0  0
    7.0458    2.8961   -1.0823 N   0  0  0  0  0
    6.3766    4.0848   -1.6285 C   0  0  0  0  0
    7.1138    5.3903   -1.2780 C   0  0  0  0  0
    8.5619    5.3014   -1.5966 N   0  0  0  0  0
    9.2073    4.1123   -0.9845 C   0  0  0  0  0
    8.4773    2.8208   -1.3983 C   0  0  0  0  0
    9.1899    6.5439   -1.3731 C   0  0  0  0  0
    9.0323    7.5564   -2.3360 C   0  0  0  0  0
    9.5808    8.8310   -2.1547 C   0  0  0  0  0
   10.2984    9.1069   -0.9877 C   0  0  0  0  0
   10.4760    8.1165   -0.0171 C   0  0  0  0  0
    9.9256    6.8446   -0.2172 C   0  0  0  0  0
   10.8597   10.4459   -0.7718 N   0  0  0  0  0
   11.4754   10.6502    0.2843 O   0  0  0  0  0
   10.6790   11.2963   -1.6557 O   0  0  0  0  0
    1.9624   -0.3149   -2.0028 H   0  0  0  0  0
    1.4334   -1.8840   -1.3930 H   0  0  0  0  0
    3.1546   -1.5155   -1.4582 H   0  0  0  0  0
    0.9908   -0.3113    0.2891 H   0  0  0  0  0
    3.4819   -1.8857    1.1201 H   0  0  0  0  0
    1.8232   -2.4866    1.0433 H   0  0  0  0  0
    2.2438   -1.2514    2.2227 H   0  0  0  0  0
    3.0728    2.4050    1.6163 H   0  0  0  0  0
    2.6588    0.9138    2.4276 H   0  0  0  0  0
    0.2962    1.1591    1.5523 H   0  0  0  0  0
    0.7900    2.5755    0.6332 H   0  0  0  0  0
   -0.4487    3.1648    2.6958 H   0  0  0  0  0
    1.1107    5.1543    1.0011 H   0  0  0  0  0
    2.4461    7.1459    1.6679 H   0  0  0  0  0
    3.4644    7.2803    3.9217 H   0  0  0  0  0
    3.1680    5.4364    5.5563 H   0  0  0  0  0
    2.5469    3.3122    6.8736 H   0  0  0  0  0
    1.6831    1.1435    7.7168 H   0  0  0  0  0
    0.2900   -0.3084    6.2734 H   0  0  0  0  0
   -0.2748    0.3855    3.9533 H   0  0  0  0  0
    4.5057   -0.0972   -0.6105 H   0  0  0  0  0
    4.7043    0.2357    1.1016 H   0  0  0  0  0
    4.8518    2.6899    0.5717 H   0  0  0  0  0
    4.4113    2.3235   -1.1227 H   0  0  0  0  0
    5.3464    4.1680   -1.2785 H   0  0  0  0  0
    6.3453    3.9519   -2.7168 H   0  0  0  0  0
    6.6390    6.2066   -1.8365 H   0  0  0  0  0
    6.9854    5.5953   -0.2066 H   0  0  0  0  0
   10.2539    4.0483   -1.3051 H   0  0  0  0  0
    9.1789    4.1800    0.1099 H   0  0  0  0  0
    8.5614    2.6644   -2.4807 H   0  0  0  0  0
    8.9444    1.9645   -0.9015 H   0  0  0  0  0
    8.4777    7.3439   -3.2484 H   0  0  0  0  0
    9.4350    9.5849   -2.9250 H   0  0  0  0  0
   11.0263    8.3139    0.9002 H   0  0  0  0  0
   10.0613    6.1085    0.5691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 50  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 10 11  2  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 12 13  2  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 17  2  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 32 72  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL514027

>  <PubChem CID>
44564816

>  <Formula>
C31H36N4O3

>  <Molecular Weight>
512.654000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)N(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H36N4O3/c1-23(2)32(17-15-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30)18-16-31(36)34-21-19-33(20-22-34)24-11-13-25(14-12-24)35(37)38/h3-14,23,30H,15-22H2,1-2H3

>  <InChI Key>
CZHHZJOQXSSRHV-UHFFFAOYSA-N

