
 AC1MARAZ

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5220    1.4064   -0.7789 C   0  0  0  0  0
   -0.6208    1.0572    0.1886 C   0  0  0  0  0
   -1.2148   -0.2732   -0.1727 N   0  0  0  0  0
   -0.1922   -1.3606   -0.2610 C   0  0  0  0  0
    0.9305   -0.9527   -1.2352 C   0  0  0  0  0
    1.5153    0.3300   -0.8192 N   0  0  0  0  0
    2.5627    0.3982    0.0931 C   0  0  0  0  0
    2.6730    1.2815    0.9364 O   0  0  0  0  0
    3.5828   -0.6726   -0.0331 C   0  0  0  0  0
    4.2732   -1.0839    1.0408 C   0  0  0  0  0
    5.3093   -2.1262    0.9939 C   0  0  0  0  0
    6.3700   -2.0690    1.9106 C   0  0  0  0  0
    7.3650   -3.0508    1.9092 C   0  0  0  0  0
    7.2949   -4.0971    0.9986 C   0  0  0  0  0
    6.2447   -4.1854    0.0948 C   0  0  0  0  0
    5.2492   -3.2053    0.0972 C   0  0  0  0  0
    8.2488   -5.0369    0.9953 F   0  0  0  0  0
   -2.6750   -0.6756    0.6034 S   0  0  0  0  0
   -3.5609    0.4642    0.5020 O   0  0  0  0  0
   -3.0826   -1.9824    0.1314 O   0  0  0  0  0
   -2.2048   -0.8416    2.3129 C   0  0  0  0  0
   -2.2748    0.2707    3.1584 C   0  0  0  0  0
   -1.9093    0.1400    4.4976 C   0  0  0  0  0
   -1.4964   -1.0988    4.9907 C   0  0  0  0  0
   -1.4578   -2.2136    4.1510 C   0  0  0  0  0
   -1.8206   -2.0909    2.8096 C   0  0  0  0  0
    0.1331    1.5307   -1.7967 H   0  0  0  0  0
    0.9927    2.3510   -0.4857 H   0  0  0  0  0
   -1.3835    1.8394    0.1231 H   0  0  0  0  0
   -0.2356    1.0196    1.2128 H   0  0  0  0  0
    0.2314   -1.5476    0.7317 H   0  0  0  0  0
   -0.6508   -2.2828   -0.6308 H   0  0  0  0  0
    1.6790   -1.7471   -1.2770 H   0  0  0  0  0
    0.5289   -0.8186   -2.2466 H   0  0  0  0  0
    3.7645   -1.0578   -1.0279 H   0  0  0  0  0
    4.0914   -0.6256    2.0120 H   0  0  0  0  0
    6.4379   -1.2530    2.6276 H   0  0  0  0  0
    8.1917   -3.0040    2.6110 H   0  0  0  0  0
    6.2043   -5.0162   -0.6025 H   0  0  0  0  0
    4.4264   -3.3043   -0.6060 H   0  0  0  0  0
   -2.6084    1.2358    2.7835 H   0  0  0  0  0
   -1.9514    1.0017    5.1597 H   0  0  0  0  0
   -1.2147   -1.1978    6.0366 H   0  0  0  0  0
   -1.1518   -3.1792    4.5466 H   0  0  0  0  0
   -1.8035   -2.9662    2.1645 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
AC1MARAZ

>  <PubChem CID>
2634553

>  <Formula>
C19H19FN2O3S

>  <Molecular Weight>
374.430000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H19FN2O3S/c20-17-9-6-16(7-10-17)8-11-19(23)21-12-14-22(15-13-21)26(24,25)18-4-2-1-3-5-18/h1-11H,12-15H2/b11-8+

>  <InChI Key>
DHAIPOMEYDHKKM-DHZHZOJOSA-N

