
 CHEMBL341055

 93 98  0  0  0  0  0  0  0  0999 V2000
    2.5595   -4.1801   -5.7975 C   0  0  0  0  0
    0.8858   -4.7036   -6.0958 S   0  0  0  0  0
    0.5640   -4.4082   -7.4755 O   0  0  0  0  0
    0.7804   -6.0530   -5.5768 O   0  0  0  0  0
    0.0195   -3.6311   -5.0978 N   0  0  0  0  0
   -0.2220   -2.2589   -5.6262 C   0  0  0  0  0
   -1.5107   -2.1139   -6.3848 C   0  0  0  0  0
   -2.6832   -1.3905   -5.7675 C   0  0  0  0  0
   -1.9301   -0.7608   -6.9041 C   0  0  0  0  0
   -0.9903   -4.1879   -4.2206 C   0  0  0  0  0
   -2.0262   -4.9151   -4.8570 C   0  0  0  0  0
   -3.1618   -5.3284   -4.1749 C   0  0  0  0  0
   -3.3071   -4.9724   -2.8499 C   0  0  0  0  0
   -2.2932   -4.2516   -2.2054 C   0  0  0  0  0
   -1.0692   -3.8812   -2.8270 C   0  0  0  0  0
   -0.0634   -3.2274   -2.0312 N   0  0  0  0  0
    1.3031   -3.1211   -2.6165 C   0  0  0  0  0
    2.2863   -2.3693   -1.6986 C   0  0  0  0  0
    2.3555   -3.0146   -0.3933 N   0  0  0  0  0
    1.0482   -3.0143    0.2548 C   0  0  0  0  0
   -0.0278   -3.7066   -0.6102 C   0  0  0  0  0
    3.4807   -3.7615   -0.0884 C   0  0  0  0  0
    4.4634   -3.7474   -0.8423 O   0  0  0  0  0
    3.5463   -4.6249    1.1701 C   0  0  0  0  0
    3.5282   -3.7640    2.4470 C   0  0  0  0  0
    3.4850   -4.5634    3.7286 C   0  0  0  0  0
    4.6470   -5.1636    4.2301 C   0  0  0  0  0
    4.5994   -5.9338    5.3941 C   0  0  0  0  0
    3.3874   -6.1169    6.0553 C   0  0  0  0  0
    2.2240   -5.5248    5.5710 C   0  0  0  0  0
    2.2747   -4.7422    4.4149 C   0  0  0  0  0
    3.3217   -7.0824    7.4775 Cl  0  0  0  0  0
    2.4992   -5.7476    1.1071 C   0  0  0  0  0
    3.0388   -7.1164    1.5131 C   0  0  0  0  0
    4.1853   -7.4494    1.2079 O   0  0  0  0  0
    2.1505   -8.0110    2.1126 N   0  0  0  0  0
    2.4580   -9.4449    1.9123 C   0  0  0  0  0
    1.7017  -10.3915    2.8550 C   0  0  0  0  0
    0.2839  -10.0275    2.9104 N   0  0  0  0  0
    0.0858   -8.6706    3.3967 C   0  0  0  0  0
    0.7519   -7.6787    2.4311 C   0  0  0  0  0
   -0.6465  -10.8434    2.2728 C   0  0  0  0  0
   -0.3494  -11.9337    1.7965 O   0  0  0  0  0
   -2.0771  -10.4416    2.1790 C   0  0  0  0  0
   -3.0409  -11.3834    2.5601 C   0  0  0  0  0
   -4.4000  -11.0840    2.4518 C   0  0  0  0  0
   -4.8037   -9.8430    1.9617 C   0  0  0  0  0
   -3.8502   -8.9129    1.5489 C   0  0  0  0  0
   -2.4909   -9.2221    1.6332 C   0  0  0  0  0
    2.8350   -4.4224   -4.7715 H   0  0  0  0  0
    2.6516   -3.1091   -5.9864 H   0  0  0  0  0
    3.2094   -4.7291   -6.4839 H   0  0  0  0  0
    0.6081   -1.9647   -6.2786 H   0  0  0  0  0
   -0.1982   -1.5492   -4.7905 H   0  0  0  0  0
   -1.6997   -2.9478   -7.0513 H   0  0  0  0  0
   -2.5689   -0.9550   -4.7807 H   0  0  0  0  0
   -3.6770   -1.7776   -5.9626 H   0  0  0  0  0
   -2.4157   -0.7226   -7.8736 H   0  0  0  0  0
   -1.3025    0.0973   -6.6915 H   0  0  0  0  0
   -1.9583   -5.1487   -5.9181 H   0  0  0  0  0
   -3.9376   -5.8874   -4.6899 H   0  0  0  0  0
   -4.2104   -5.2428   -2.3097 H   0  0  0  0  0
   -2.5144   -3.9720   -1.1815 H   0  0  0  0  0
    1.2981   -2.5309   -3.5283 H   0  0  0  0  0
    1.6908   -4.1272   -2.8144 H   0  0  0  0  0
    3.2678   -2.3152   -2.1803 H   0  0  0  0  0
    1.9453   -1.3384   -1.5441 H   0  0  0  0  0
    1.0715   -3.4785    1.2375 H   0  0  0  0  0
    0.7695   -1.9645    0.4093 H   0  0  0  0  0
    0.1460   -4.7898   -0.6029 H   0  0  0  0  0
   -0.9695   -3.5005   -0.0947 H   0  0  0  0  0
    4.5443   -5.0847    1.1371 H   0  0  0  0  0
    2.7038   -3.0453    2.4499 H   0  0  0  0  0
    4.4271   -3.1313    2.4612 H   0  0  0  0  0
    5.5980   -5.0419    3.7130 H   0  0  0  0  0
    5.5094   -6.3921    5.7734 H   0  0  0  0  0
    1.2798   -5.6669    6.0884 H   0  0  0  0  0
    1.3597   -4.2835    4.0493 H   0  0  0  0  0
    2.1588   -5.8895    0.0728 H   0  0  0  0  0
    1.6210   -5.4629    1.6796 H   0  0  0  0  0
    3.5359   -9.6151    2.0090 H   0  0  0  0  0
    2.1833   -9.6715    0.8742 H   0  0  0  0  0
    1.8411  -11.4286    2.5370 H   0  0  0  0  0
    2.1014  -10.3028    3.8719 H   0  0  0  0  0
   -0.9668   -8.4323    3.5475 H   0  0  0  0  0
    0.5662   -8.6032    4.3808 H   0  0  0  0  0
    0.2207   -7.6405    1.4747 H   0  0  0  0  0
    0.6975   -6.6902    2.8886 H   0  0  0  0  0
   -2.7304  -12.3614    2.9250 H   0  0  0  0  0
   -5.1431  -11.8250    2.7390 H   0  0  0  0  0
   -5.8629   -9.6113    1.8777 H   0  0  0  0  0
   -4.1692   -7.9577    1.1404 H   0  0  0  0  0
   -1.7703   -8.5126    1.2435 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  8 57  1  0  0  0
  9 58  1  0  0  0
  9 59  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 60  1  0  0  0
 12 13  2  0  0  0
 12 61  1  0  0  0
 13 14  1  0  0  0
 13 62  1  0  0  0
 14 15  2  0  0  0
 14 63  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 64  1  0  0  0
 17 65  1  0  0  0
 18 19  1  0  0  0
 18 66  1  0  0  0
 18 67  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 68  1  0  0  0
 20 69  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 33  1  0  0  0
 24 25  1  0  0  0
 24 72  1  0  0  0
 25 26  1  0  0  0
 25 73  1  0  0  0
 25 74  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 75  1  0  0  0
 28 29  2  0  0  0
 28 76  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 77  1  0  0  0
 31 78  1  0  0  0
 33 34  1  0  0  0
 33 79  1  0  0  0
 33 80  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 81  1  0  0  0
 37 82  1  0  0  0
 38 39  1  0  0  0
 38 83  1  0  0  0
 38 84  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 85  1  0  0  0
 40 86  1  0  0  0
 41 87  1  0  0  0
 41 88  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 89  1  0  0  0
 46 47  2  0  0  0
 46 90  1  0  0  0
 47 48  1  0  0  0
 47 91  1  0  0  0
 48 49  2  0  0  0
 48 92  1  0  0  0
 49 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341055

>  <PubChem CID>
44349593

>  <Formula>
C37H44ClN5O5S

>  <Molecular Weight>
706.299000

>  <IUPAC Name>
N-[2-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)N(CC1CC1)C2=CC=CC=C2N3CCN(CC3)C(=O)C(CC4=CC=C(C=C4)Cl)CC(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

>  <Isomeric SMILES>
CS(=O)(=O)N(CC1CC1)C2=CC=CC=C2N3CCN(CC3)C(=O)[C@@H](CC4=CC=C(C=C4)Cl)CC(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H44ClN5O5S/c1-49(47,48)43(27-29-11-12-29)34-10-6-5-9-33(34)39-17-21-42(22-18-39)37(46)31(25-28-13-15-32(38)16-14-28)26-35(44)40-19-23-41(24-20-40)36(45)30-7-3-2-4-8-30/h2-10,13-16,29,31H,11-12,17-27H2,1H3/t31-/m0/s1

>  <InChI Key>
AMRXDMFAGJZGHN-HKBQPEDESA-N

