
 CHEMBL3560117

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.4393    1.5130    1.5151 C   0  0  0  0  0
    1.8916    0.1516    0.9720 C   0  0  0  0  0
    3.1296   -0.3512    1.6536 C   0  0  0  0  0
    3.4496   -0.0180    2.9156 C   0  0  0  0  0
    2.5774    0.8809    3.6771 C   0  0  0  0  0
    2.7521    1.0322    5.0563 C   0  0  0  0  0
    1.9450    1.9164    5.7735 C   0  0  0  0  0
    0.9668    2.6601    5.1156 C   0  0  0  0  0
    0.7885    2.5197    3.7392 C   0  0  0  0  0
    1.5829    1.6230    3.0136 C   0  0  0  0  0
    4.2023   -1.3804    0.7522 S   0  0  0  0  0
    5.3866   -1.6872    1.5300 O   0  0  0  0  0
    3.4223   -2.4562    0.1730 O   0  0  0  0  0
    4.7438   -0.4246   -0.5626 N   0  0  0  0  0
    5.5558   -1.2107   -1.5467 C   0  0  0  0  0
    5.8250   -0.3693   -2.8023 C   0  0  0  0  0
    6.4089    0.9483   -2.4968 N   0  0  0  0  0
    5.7327    1.6804   -1.4207 C   0  0  0  0  0
    5.4893    0.8162   -0.1762 C   0  0  0  0  0
    7.0584    1.7225   -3.4517 C   0  0  0  0  0
    7.1063    2.9489   -3.4076 O   0  0  0  0  0
    7.7529    0.9846   -4.5344 C   0  0  0  0  0
    7.9350    1.5618   -5.7304 C   0  0  0  0  0
    8.6615    0.8616   -6.7861 C   0  0  0  0  0
    7.9857   -0.0096   -7.6499 C   0  0  0  0  0
    8.6926   -0.7108   -8.6282 C   0  0  0  0  0
   10.0682   -0.5384   -8.7361 C   0  0  0  0  0
   10.7515    0.3246   -7.8869 C   0  0  0  0  0
   10.0470    1.0272   -6.9081 C   0  0  0  0  0
   10.7460   -1.2179   -9.6702 F   0  0  0  0  0
    2.0450    2.3075    1.0600 H   0  0  0  0  0
    0.3978    1.6843    1.2180 H   0  0  0  0  0
    2.0411    0.2443   -0.1098 H   0  0  0  0  0
    1.0947   -0.5886    1.1186 H   0  0  0  0  0
    4.3417   -0.3956    3.4078 H   0  0  0  0  0
    3.5151    0.4652    5.5845 H   0  0  0  0  0
    2.0841    2.0293    6.8457 H   0  0  0  0  0
    0.3464    3.3555    5.6754 H   0  0  0  0  0
    0.0316    3.1169    3.2362 H   0  0  0  0  0
    5.0187   -2.1167   -1.8454 H   0  0  0  0  0
    6.5072   -1.5039   -1.0864 H   0  0  0  0  0
    6.4644   -0.9401   -3.4789 H   0  0  0  0  0
    4.8840   -0.1780   -3.3334 H   0  0  0  0  0
    6.3232    2.5596   -1.1395 H   0  0  0  0  0
    4.7775    2.0384   -1.8253 H   0  0  0  0  0
    6.4466    0.5464    0.2851 H   0  0  0  0  0
    4.9082    1.4035    0.5404 H   0  0  0  0  0
    8.1568    0.0064   -4.3095 H   0  0  0  0  0
    7.5683    2.5601   -5.9546 H   0  0  0  0  0
    6.9104   -0.1483   -7.5645 H   0  0  0  0  0
    8.1819   -1.3903   -9.3028 H   0  0  0  0  0
   11.8254    0.4422   -7.9891 H   0  0  0  0  0
   10.5828    1.6981   -6.2399 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560117

>  <PubChem CID>
71295857

>  <Formula>
C23H23FN2O3S

>  <Molecular Weight>
426.506000

>  <IUPAC Name>
(E)-1-[4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=CC2=CC=CC=C21)S(=O)(=O)N3CCN(CC3)C(=O)C=CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC(=CC2=CC=CC=C21)S(=O)(=O)N3CCN(CC3)C(=O)/C=C/C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H23FN2O3S/c24-21-9-5-18(6-10-21)7-12-23(27)25-13-15-26(16-14-25)30(28,29)22-11-8-19-3-1-2-4-20(19)17-22/h1-7,9-10,12,17H,8,11,13-16H2/b12-7+

>  <InChI Key>
QMQWSXVJKRGTCR-KPKJPENVSA-N

