
 CHEMBL447392

 87 90  0  0  0  0  0  0  0  0999 V2000
    4.9432   -1.2812    2.8387 C   0  0  0  0  0
    4.2310    0.0239    3.1999 C   0  0  0  0  0
    3.9878    0.0922    4.7079 C   0  0  0  0  0
    5.0406    1.2462    2.7444 C   0  0  0  0  0
    5.2313    1.2043    1.3245 O   0  0  0  0  0
    5.7923    2.3581    0.8279 C   0  0  0  0  0
    5.1819    2.9818   -0.2736 C   0  0  0  0  0
    5.7302    4.1700   -0.7741 C   0  0  0  0  0
    6.8954    4.7160   -0.2107 C   0  0  0  0  0
    7.5178    4.0514    0.8554 C   0  0  0  0  0
    6.9708    2.8792    1.3691 C   0  0  0  0  0
    7.4725    6.0128   -0.7343 C   0  0  0  0  0
    6.9585    7.2616   -0.1118 N   0  0  0  0  0
    6.6470    7.1955    1.3324 C   0  0  0  0  0
    5.9584    8.3914    1.9805 C   0  0  0  0  0
    4.7651    8.6374    1.8437 O   0  0  0  0  0
    6.8075    9.1422    2.7767 N   0  0  0  0  0
    6.3811   10.4342    3.2670 C   0  0  0  0  0
    7.5220   11.1127    3.9849 C   0  0  0  0  0
    7.7840   10.7583    5.3216 C   0  0  0  0  0
    8.8584   11.3177    6.0167 C   0  0  0  0  0
    9.6955   12.2333    5.3862 C   0  0  0  0  0
    9.4594   12.5869    4.0595 C   0  0  0  0  0
    8.3826   12.0308    3.3607 C   0  0  0  0  0
    8.1896   12.5105    1.7149 Cl  0  0  0  0  0
    7.5455    8.6961   -0.8103 S   0  0  0  0  0
    7.1972    8.6528   -2.2143 O   0  0  0  0  0
    7.2032    9.8335    0.0092 O   0  0  0  0  0
    9.3244    8.5255   -0.7327 C   0  0  0  0  0
   10.0133    8.1092   -1.8777 C   0  0  0  0  0
   11.3934    7.9435   -1.8335 C   0  0  0  0  0
   12.1077    8.1737   -0.6499 C   0  0  0  0  0
   11.4137    8.6643    0.4711 C   0  0  0  0  0
   10.0269    8.8502    0.4288 C   0  0  0  0  0
   13.5941    7.8668   -0.5766 C   0  0  0  0  0
   13.9493    6.4724   -0.2640 N   0  0  0  0  0
   13.5835    5.5144   -1.3192 C   0  0  0  0  0
   13.9244    4.0472   -0.9655 C   0  0  0  0  0
   13.4020    3.5945    0.3393 N   0  0  0  0  0
   13.8373    4.5562    1.3711 C   0  0  0  0  0
   13.4958    6.0342    1.0641 C   0  0  0  0  0
   11.9473    3.4448    0.3160 C   0  0  0  0  0
    4.0831    2.3513   -0.7975 O   0  0  0  0  0
    3.2419    3.1117   -1.6544 C   0  0  0  0  0
    5.0722   -1.3749    1.7557 H   0  0  0  0  0
    4.3637   -2.1459    3.1790 H   0  0  0  0  0
    5.9335   -1.3337    3.3041 H   0  0  0  0  0
    3.2635    0.0289    2.6826 H   0  0  0  0  0
    4.9333    0.0984    5.2620 H   0  0  0  0  0
    3.4024   -0.7674    5.0502 H   0  0  0  0  0
    3.4366    1.0006    4.9729 H   0  0  0  0  0
    6.0080    1.2351    3.2597 H   0  0  0  0  0
    4.5014    2.1630    3.0178 H   0  0  0  0  0
    5.2779    4.6875   -1.6149 H   0  0  0  0  0
    8.4305    4.4442    1.2978 H   0  0  0  0  0
    7.4831    2.3730    2.1808 H   0  0  0  0  0
    7.3006    6.0480   -1.8169 H   0  0  0  0  0
    8.5583    5.9572   -0.5929 H   0  0  0  0  0
    7.5528    6.9370    1.8926 H   0  0  0  0  0
    5.9308    6.3813    1.5013 H   0  0  0  0  0
    7.7902    9.0671    2.5696 H   0  0  0  0  0
    5.5360   10.2804    3.9491 H   0  0  0  0  0
    5.9956   11.0305    2.4342 H   0  0  0  0  0
    7.1461   10.0352    5.8280 H   0  0  0  0  0
    9.0413   11.0379    7.0515 H   0  0  0  0  0
   10.5311   12.6728    5.9251 H   0  0  0  0  0
   10.1200   13.2993    3.5704 H   0  0  0  0  0
    9.4824    7.9030   -2.8045 H   0  0  0  0  0
   11.9151    7.6029   -2.7272 H   0  0  0  0  0
   11.9562    8.8945    1.3870 H   0  0  0  0  0
    9.5200    9.2531    1.2987 H   0  0  0  0  0
   14.0612    8.5276    0.1658 H   0  0  0  0  0
   14.0627    8.1551   -1.5274 H   0  0  0  0  0
   14.1139    5.7742   -2.2434 H   0  0  0  0  0
   12.5125    5.5568   -1.5388 H   0  0  0  0  0
   13.5632    3.3857   -1.7631 H   0  0  0  0  0
   15.0161    3.9300   -0.9573 H   0  0  0  0  0
   13.4139    4.2778    2.3441 H   0  0  0  0  0
   14.9255    4.4628    1.4858 H   0  0  0  0  0
   12.4131    6.1584    1.1725 H   0  0  0  0  0
   13.9708    6.6585    1.8306 H   0  0  0  0  0
   11.5878    3.0711    1.2811 H   0  0  0  0  0
   11.6516    2.7041   -0.4353 H   0  0  0  0  0
   11.4118    4.3747    0.0978 H   0  0  0  0  0
    2.4214    2.4630   -1.9765 H   0  0  0  0  0
    3.7658    3.4402   -2.5576 H   0  0  0  0  0
    2.8095    3.9607   -1.1154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 24  2  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 31 32  2  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 78  1  0  0  0
 40 79  1  0  0  0
 41 80  1  0  0  0
 41 81  1  0  0  0
 42 82  1  0  0  0
 42 83  1  0  0  0
 42 84  1  0  0  0
 43 44  1  0  0  0
 44 85  1  0  0  0
 44 86  1  0  0  0
 44 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL447392

>  <PubChem CID>
25181410

>  <Formula>
C33H43ClN4O5S

>  <Molecular Weight>
643.240000

>  <IUPAC Name>
N-[(2-chlorophenyl)methyl]-2-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)COC1=C(C=C(C=C1)CN(CC(=O)NCC2=CC=CC=C2Cl)S(=O)(=O)C3=CC=C(C=C3)CN4CCN(CC4)C)OC

>  <Isomeric SMILES>
CC(C)COC1=C(C=C(C=C1)CN(CC(=O)NCC2=CC=CC=C2Cl)S(=O)(=O)C3=CC=C(C=C3)CN4CCN(CC4)C)OC

>  <InChI Std. ID>
InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)

>  <InChI Key>
APARDBNFWVLXJI-UHFFFAOYSA-N

