
 SMR000026289

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.8101  -17.5891   -7.4824 C   0  0  0  0  0
    0.4976  -17.6226   -5.9790 C   0  0  0  0  0
    0.6704  -16.0803   -5.9467 C   0  0  0  0  0
    1.4687  -16.2173   -7.2685 C   0  0  0  0  0
   -0.6207  -15.1982   -5.9645 C   0  0  0  0  0
   -1.7323  -15.6751   -6.2201 O   0  0  0  0  0
   -0.4290  -13.8547   -5.6497 N   0  0  0  0  0
    0.8742  -13.2177   -5.3971 C   0  0  0  0  0
    0.6302  -11.7128   -5.2441 C   0  0  0  0  0
   -0.8605  -11.6534   -5.1504 C   0  0  0  0  0
   -1.4375  -12.8939   -5.4370 C   0  0  0  0  0
   -2.8162  -13.0409   -5.4640 C   0  0  0  0  0
   -3.6203  -11.9271   -5.1837 C   0  0  0  0  0
   -3.0300  -10.6885   -4.8855 C   0  0  0  0  0
   -1.6383  -10.5362   -4.8819 C   0  0  0  0  0
   -4.0478   -9.2555   -4.6081 S   0  0  0  0  0
   -3.5399   -8.2241   -5.4856 O   0  0  0  0  0
   -5.4349   -9.6632   -4.6207 O   0  0  0  0  0
   -3.6476   -8.8054   -3.0369 N   0  0  0  0  0
   -4.2949   -9.5359   -1.9333 C   0  0  0  0  0
   -3.6898   -9.0605   -0.5949 C   0  0  0  0  0
   -2.2296   -9.3010   -0.4925 N   0  0  0  0  0
   -1.6713   -8.6182    0.6999 C   0  0  0  0  0
   -2.1359   -9.1632    2.0726 C   0  0  0  0  0
   -2.0325  -10.6389    2.1901 N   0  0  0  0  0
   -2.3961  -11.3996    0.9711 C   0  0  0  0  0
   -1.8992  -10.7335   -0.3339 C   0  0  0  0  0
   -2.4367  -11.2082    3.4281 C   0  0  0  0  0
   -2.5396  -12.6076    3.5829 C   0  0  0  0  0
   -2.9307  -13.2113    4.7888 C   0  0  0  0  0
   -3.2141  -12.4343    5.9025 C   0  0  0  0  0
   -3.0981  -11.0553    5.8068 C   0  0  0  0  0
   -2.7143  -10.4608    4.5986 C   0  0  0  0  0
   -2.6432   -9.1199    4.6083 F   0  0  0  0  0
    1.4744  -18.3800   -7.8412 H   0  0  0  0  0
   -0.0816  -17.5563   -8.1178 H   0  0  0  0  0
    1.2483  -18.1562   -5.3838 H   0  0  0  0  0
   -0.4905  -18.0106   -5.7172 H   0  0  0  0  0
    1.3171  -15.8081   -5.1019 H   0  0  0  0  0
    1.2538  -15.4766   -8.0436 H   0  0  0  0  0
    2.5536  -16.2647   -7.1184 H   0  0  0  0  0
    1.2838  -13.6376   -4.4709 H   0  0  0  0  0
    1.5696  -13.4385   -6.2134 H   0  0  0  0  0
    1.1193  -11.3170   -4.3497 H   0  0  0  0  0
    0.9780  -11.1685   -6.1284 H   0  0  0  0  0
   -3.2852  -13.9900   -5.7033 H   0  0  0  0  0
   -4.7032  -12.0285   -5.2236 H   0  0  0  0  0
   -1.1768   -9.5686   -4.7066 H   0  0  0  0  0
   -2.6430   -8.6859   -2.8861 H   0  0  0  0  0
   -4.1659  -10.6145   -2.0556 H   0  0  0  0  0
   -5.3663   -9.3116   -1.9361 H   0  0  0  0  0
   -4.2464   -9.5161    0.2310 H   0  0  0  0  0
   -3.8637   -7.9777   -0.5293 H   0  0  0  0  0
   -1.8838   -7.5430    0.6464 H   0  0  0  0  0
   -0.5763   -8.6960    0.6503 H   0  0  0  0  0
   -1.4878   -8.6876    2.8178 H   0  0  0  0  0
   -3.1715   -8.8464    2.2478 H   0  0  0  0  0
   -1.9349  -12.3923    0.9841 H   0  0  0  0  0
   -3.4841  -11.5323    0.9279 H   0  0  0  0  0
   -0.8050  -10.8297   -0.3730 H   0  0  0  0  0
   -2.2588  -11.3071   -1.1951 H   0  0  0  0  0
   -2.3042  -13.2844    2.7684 H   0  0  0  0  0
   -3.0032  -14.2948    4.8498 H   0  0  0  0  0
   -3.5137  -12.8988    6.8377 H   0  0  0  0  0
   -3.3033  -10.4235    6.6656 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 48  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
SMR000026289

>  <PubChem CID>
3238607

>  <Formula>
C25H31FN4O3S

>  <Molecular Weight>
486.606000

>  <IUPAC Name>
1-(cyclobutanecarbonyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,3-dihydroindole-5-sulfonamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(C1)C(=O)N2CCC3=C2C=CC(=C3)S(=O)(=O)NCCN4CCN(CC4)C5=CC=CC=C5F

>  <Isomeric SMILES>
C1CC(C1)C(=O)N2CCC3=C2C=CC(=C3)S(=O)(=O)NCCN4CCN(CC4)C5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C25H31FN4O3S/c26-22-6-1-2-7-24(22)29-16-14-28(15-17-29)13-11-27-34(32,33)21-8-9-23-20(18-21)10-12-30(23)25(31)19-4-3-5-19/h1-2,6-9,18-19,27H,3-5,10-17H2

>  <InChI Key>
FQARDFZKKUJJKS-UHFFFAOYSA-N

