
 CHEMBL472752

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9295   -0.3057    1.4749 C   0  0  0  0  0
    3.3836    0.4190    0.2692 N   0  0  0  0  0
    2.4500    0.0876   -0.8394 C   0  0  0  0  0
    2.8660    0.6330   -2.2192 C   0  0  0  0  0
    4.2623    0.2091   -2.7315 C   0  0  0  0  0
    4.4951    0.8214   -4.1034 C   0  0  0  0  0
    4.5291    2.1811   -4.4297 C   0  0  0  0  0
    4.7396    2.5530   -5.7682 C   0  0  0  0  0
    4.9147    1.5671   -6.7600 C   0  0  0  0  0
    4.8842    0.2071   -6.4157 C   0  0  0  0  0
    4.6720   -0.1356   -5.0798 C   0  0  0  0  0
    4.6066   -1.4301   -4.4661 C   0  0  0  0  0
    4.7507   -2.6890   -5.0473 C   0  0  0  0  0
    4.6725   -3.8184   -4.2201 C   0  0  0  0  0
    4.4609   -3.6687   -2.8359 C   0  0  0  0  0
    4.3183   -2.3878   -2.2727 C   0  0  0  0  0
    4.3838   -1.2657   -3.1092 C   0  0  0  0  0
    3.4551    1.8866    0.5119 C   0  0  0  0  0
    4.4116    2.2738    1.6666 C   0  0  0  0  0
    4.5559    3.7763    1.8718 C   0  0  0  0  0
    3.9290    4.5328    1.1415 O   0  0  0  0  0
    5.3661    4.2936    2.8612 N   0  0  0  0  0
    5.4781    5.7380    3.0725 C   0  0  0  0  0
    5.0720    6.0663    4.5189 C   0  0  0  0  0
    5.8416    5.2143    5.4238 N   0  0  0  0  0
    5.7181    3.7741    5.2054 C   0  0  0  0  0
    6.1384    3.4499    3.7724 C   0  0  0  0  0
    6.6971    5.7612    6.4531 C   0  0  0  0  0
    6.4361    7.0323    7.0204 C   0  0  0  0  0
    7.2632    7.5510    8.0222 C   0  0  0  0  0
    8.3649    6.8241    8.4712 C   0  0  0  0  0
    8.6432    5.5738    7.9232 C   0  0  0  0  0
    7.8202    5.0409    6.9278 C   0  0  0  0  0
    6.9900    8.7642    8.5634 F   0  0  0  0  0
    0.4916   -2.6507    3.4536 Cl  0  0  0  0  0
    3.6850   -0.2530    2.2829 H   0  0  0  0  0
    2.8139   -1.3905    1.2639 H   0  0  0  0  0
    1.9560    0.0925    1.8410 H   0  0  0  0  0
    1.4308    0.4716   -0.6068 H   0  0  0  0  0
    2.3514   -1.0124   -0.9377 H   0  0  0  0  0
    2.8197    1.7397   -2.1844 H   0  0  0  0  0
    2.0980    0.3147   -2.9581 H   0  0  0  0  0
    5.0630    0.5130   -2.0264 H   0  0  0  0  0
    4.3915    2.9368   -3.6668 H   0  0  0  0  0
    4.7650    3.6000   -6.0389 H   0  0  0  0  0
    5.0762    1.8598   -7.7892 H   0  0  0  0  0
    5.0223   -0.5549   -7.1721 H   0  0  0  0  0
    4.9246   -2.7975   -6.1104 H   0  0  0  0  0
    4.7832   -4.8085   -4.6469 H   0  0  0  0  0
    4.4119   -4.5445   -2.2029 H   0  0  0  0  0
    4.1699   -2.2810   -1.2075 H   0  0  0  0  0
    3.8630    2.3821   -0.3928 H   0  0  0  0  0
    2.4413    2.2973    0.7183 H   0  0  0  0  0
    5.4113    1.8430    1.4440 H   0  0  0  0  0
    4.0204    1.8622    2.6184 H   0  0  0  0  0
    4.8588    6.3348    2.3703 H   0  0  0  0  0
    6.5388    6.0367    2.9218 H   0  0  0  0  0
    5.2401    7.1489    4.6758 H   0  0  0  0  0
    3.9891    5.8543    4.6526 H   0  0  0  0  0
    6.2887    3.1603    5.9253 H   0  0  0  0  0
    4.6508    3.4873    5.3375 H   0  0  0  0  0
    7.2196    3.6810    3.6526 H   0  0  0  0  0
    6.0154    2.3636    3.6014 H   0  0  0  0  0
    5.5837    7.6194    6.7163 H   0  0  0  0  0
    9.0042    7.2295    9.2446 H   0  0  0  0  0
    9.5029    5.0142    8.2690 H   0  0  0  0  0
    8.0875    4.0778    6.5214 H   0  0  0  0  0
    1.8565   -2.8158    3.4962 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 43  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472752

>  <PubChem CID>
44564908

>  <Formula>
C29H33ClFN3O

>  <Molecular Weight>
494.051000

>  <IUPAC Name>
3-[2-(9H-fluoren-9-yl)ethyl-methylamino]-1-[4-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC(=CC=C5)F.Cl

>  <Isomeric SMILES>
CN(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC(=CC=C5)F.Cl

>  <InChI Std. ID>
InChI=1S/C29H32FN3O.ClH/c1-31(15-13-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28)16-14-29(34)33-19-17-32(18-20-33)23-8-6-7-22(30)21-23;/h2-12,21,28H,13-20H2,1H3;1H

>  <InChI Key>
DAFIHEUQIIAYRJ-UHFFFAOYSA-N

