
 CHEMBL3897426

 73 76  0  0  0  0  0  0  0  0999 V2000
   -3.4866    1.8519   -1.9992 C   0  0  0  0  0
   -2.4851    1.6063   -2.9780 O   0  0  0  0  0
   -1.2212    2.0032   -2.6430 C   0  0  0  0  0
   -0.6888    2.0319   -1.3558 C   0  0  0  0  0
    0.6522    2.4070   -1.1494 C   0  0  0  0  0
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    2.6974    4.3106    0.1211 N   0  0  0  0  0
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    2.4430    4.5222    2.5972 C   0  0  0  0  0
    3.3715    4.1245    1.4306 C   0  0  0  0  0
    1.0963    6.3130    3.5896 C   0  0  0  0  0
    1.8024    6.3848    4.9568 C   0  0  0  0  0
    0.8283    6.8548    6.0417 C   0  0  0  0  0
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    3.7694    9.7731    7.8058 N   0  0  0  0  0
    3.9055   11.1981    7.6026 C   0  0  0  0  0
    5.2703   11.7345    7.9762 C   0  0  0  0  0
    6.4146   10.9242    8.0481 C   0  0  0  0  0
    7.6486   11.4595    8.4278 C   0  0  0  0  0
    7.7661   12.8229    8.7059 C   0  0  0  0  0
    6.6481   13.6512    8.5851 C   0  0  0  0  0
    5.4111   13.1101    8.2217 C   0  0  0  0  0
    9.0260   13.3660    9.1119 C   0  0  0  0  0
   10.0495   13.7993    9.4524 N   0  0  0  0  0
   -4.4582    1.6665   -2.4677 H   0  0  0  0  0
   -3.4689    2.8957   -1.6679 H   0  0  0  0  0
   -3.3896    1.1662   -1.1525 H   0  0  0  0  0
   -1.2783    1.7366   -0.4943 H   0  0  0  0  0
    1.0436    2.3871   -0.1349 H   0  0  0  0  0
    1.4882    3.0510   -4.3746 H   0  0  0  0  0
   -0.8109    2.3227   -4.7276 H   0  0  0  0  0
    5.2867    4.9190   -0.3053 H   0  0  0  0  0
    6.7360    4.1056   -2.1016 H   0  0  0  0  0
    3.4808    2.0040   -3.8462 H   0  0  0  0  0
    1.5626    5.7549   -0.9456 H   0  0  0  0  0
    3.0032    6.4042   -0.1361 H   0  0  0  0  0
    1.0010    7.1341    1.0496 H   0  0  0  0  0
    0.3834    5.4805    1.1677 H   0  0  0  0  0
    3.0137    4.3800    3.5206 H   0  0  0  0  0
    1.5821    3.8422    2.6288 H   0  0  0  0  0
    4.2772    4.7373    1.5119 H   0  0  0  0  0
    3.6596    3.0733    1.5518 H   0  0  0  0  0
    0.2401    5.6288    3.6486 H   0  0  0  0  0
    0.6925    7.3121    3.3801 H   0  0  0  0  0
    2.6502    7.0765    4.8883 H   0  0  0  0  0
    2.1975    5.4048    5.2435 H   0  0  0  0  0
   -0.0505    6.1974    6.0374 H   0  0  0  0  0
    0.4567    7.8537    5.7906 H   0  0  0  0  0
    1.5793    5.8046    7.7574 H   0  0  0  0  0
    0.6321    7.2315    8.1457 H   0  0  0  0  0
    3.5005    7.2154    7.0644 H   0  0  0  0  0
    3.0000    7.4797    8.7345 H   0  0  0  0  0
    4.3362    9.3369    8.5192 H   0  0  0  0  0
    3.1368   11.6839    8.2156 H   0  0  0  0  0
    3.6970   11.4217    6.5499 H   0  0  0  0  0
    6.3657    9.8638    7.8117 H   0  0  0  0  0
    8.5145   10.8040    8.5033 H   0  0  0  0  0
    6.7292   14.7196    8.7767 H   0  0  0  0  0
    4.5511   13.7734    8.1339 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3897426

>  <PubChem CID>
134134456

>  <Formula>
C31H35FN4O2

>  <Molecular Weight>
514.645000

>  <IUPAC Name>
N-[(4-cyanophenyl)methyl]-6-[4-[4-fluoro-2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C=CC(=C2)F)N3CCN(CC3)CCCCCC(=O)NCC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C=CC(=C2)F)N3CCN(CC3)CCCCCC(=O)NCC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C31H35FN4O2/c1-38-28-13-10-26(11-14-28)29-21-27(32)12-15-30(29)36-19-17-35(18-20-36)16-4-2-3-5-31(37)34-23-25-8-6-24(22-33)7-9-25/h6-15,21H,2-5,16-20,23H2,1H3,(H,34,37)

>  <InChI Key>
PYMZBBSVTWGBTF-UHFFFAOYSA-N

