
 SCHEMBL932715

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.3208    0.1973    0.5657 C   0  0  0  0  0
    2.7736    0.2321    0.6369 N   0  0  0  0  0
    3.3963   -0.7581    1.5097 C   0  0  0  0  0
    3.5688   -0.3138    2.9454 C   0  0  0  0  0
    4.7296    0.3547    3.3616 C   0  0  0  0  0
    4.8776    0.7607    4.6914 C   0  0  0  0  0
    3.8768    0.5086    5.6282 C   0  0  0  0  0
    2.7257   -0.1678    5.2279 C   0  0  0  0  0
    2.5703   -0.5711    3.8971 C   0  0  0  0  0
    6.3348    1.6605    5.1683 S   0  0  0  0  0
    6.8159    2.3713    3.9998 O   0  0  0  0  0
    6.0322    2.3699    6.3972 O   0  0  0  0  0
    7.4992    0.3797    5.5524 C   0  0  0  0  0
    3.4188    1.3539    0.0864 C   0  0  0  0  0
    2.7433    2.2616   -0.4110 O   0  0  0  0  0
    4.8670    1.4864    0.1414 C   0  0  0  0  0
    5.6237    2.6393    0.2069 C   0  0  0  0  0
    6.9847    2.2482    0.2570 C   0  0  0  0  0
    7.0057    0.8564    0.1748 C   0  0  0  0  0
    5.7077    0.4072    0.0771 O   0  0  0  0  0
    8.1787    0.0526    0.1885 C   0  0  0  0  0
    9.3636    0.8291    0.2761 C   0  0  0  0  0
    9.3778    2.2255    0.3748 C   0  0  0  0  0
    8.1915    2.9511    0.3672 C   0  0  0  0  0
    8.2123   -1.3563    0.0903 N   0  0  0  0  0
    7.2206   -2.0677    0.9183 C   0  0  0  0  0
    7.1978   -3.5858    0.6374 C   0  0  0  0  0
    8.5074   -4.2611    0.7136 N   0  0  0  0  0
    9.4045   -3.5538   -0.2330 C   0  0  0  0  0
    9.5288   -2.0248   -0.0099 C   0  0  0  0  0
    9.0898   -4.2878    2.0702 C   0  0  0  0  0
    8.2383   -5.0187    3.1225 C   0  0  0  0  0
    8.9179   -5.0566    4.4714 C   0  0  0  0  0
    9.1720   -3.8799    5.1763 C   0  0  0  0  0
    9.8006   -3.9576    6.4157 C   0  0  0  0  0
   10.1455   -5.2023    6.9258 C   0  0  0  0  0
    9.8483   -6.3223    6.1694 C   0  0  0  0  0
    9.2481   -6.2753    4.9596 N   0  0  0  0  0
    0.9417    0.7828   -0.2767 H   0  0  0  0  0
    0.9089    0.6030    1.4937 H   0  0  0  0  0
    0.9865   -0.8362    0.4329 H   0  0  0  0  0
    4.3534   -1.0636    1.1033 H   0  0  0  0  0
    2.7916   -1.6741    1.4832 H   0  0  0  0  0
    5.5251    0.5665    2.6540 H   0  0  0  0  0
    3.9777    0.8400    6.6594 H   0  0  0  0  0
    1.9388   -0.3717    5.9508 H   0  0  0  0  0
    1.6577   -1.0891    3.6082 H   0  0  0  0  0
    7.1123   -0.2158    6.3814 H   0  0  0  0  0
    8.4390    0.8537    5.8445 H   0  0  0  0  0
    7.6570   -0.2404    4.6679 H   0  0  0  0  0
    5.2265    3.6447    0.2444 H   0  0  0  0  0
   10.3372    0.3465    0.2906 H   0  0  0  0  0
   10.3267    2.7504    0.4595 H   0  0  0  0  0
    8.2025    4.0338    0.4482 H   0  0  0  0  0
    6.2157   -1.7232    0.6986 H   0  0  0  0  0
    7.4185   -1.8826    1.9815 H   0  0  0  0  0
    6.4684   -4.0712    1.2947 H   0  0  0  0  0
    6.7996   -3.7409   -0.3753 H   0  0  0  0  0
   10.4026   -4.0082   -0.2113 H   0  0  0  0  0
    9.0265   -3.7267   -1.2498 H   0  0  0  0  0
   10.1118   -1.8431    0.9012 H   0  0  0  0  0
   10.0887   -1.6169   -0.8603 H   0  0  0  0  0
    9.3019   -3.2724    2.4226 H   0  0  0  0  0
   10.0601   -4.7997    2.0131 H   0  0  0  0  0
    8.0372   -6.0434    2.7858 H   0  0  0  0  0
    7.2672   -4.5303    3.2600 H   0  0  0  0  0
    8.8909   -2.9140    4.7711 H   0  0  0  0  0
   10.0190   -3.0553    6.9795 H   0  0  0  0  0
   10.6326   -5.2988    7.8894 H   0  0  0  0  0
   10.0915   -7.3193    6.5256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 37 38  2  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL932715

>  <PubChem CID>
59636719

>  <Formula>
C29H32N4O4S

>  <Molecular Weight>
532.659000

>  <IUPAC Name>
N-methyl-N-[(3-methylsulfonylphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CC1=CC(=CC=C1)S(=O)(=O)C)C(=O)C2=CC3=C(O2)C(=CC=C3)N4CCN(CC4)CCC5=CC=CC=N5

>  <Isomeric SMILES>
CN(CC1=CC(=CC=C1)S(=O)(=O)C)C(=O)C2=CC3=C(O2)C(=CC=C3)N4CCN(CC4)CCC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C29H32N4O4S/c1-31(21-22-7-5-10-25(19-22)38(2,35)36)29(34)27-20-23-8-6-11-26(28(23)37-27)33-17-15-32(16-18-33)14-12-24-9-3-4-13-30-24/h3-11,13,19-20H,12,14-18,21H2,1-2H3

>  <InChI Key>
BGPFUQDEHMKOKJ-UHFFFAOYSA-N

