
 CHEMBL264819

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.2809    3.2187   -6.6315 C   0  0  0  0  0
    5.5162    2.0083   -6.2342 S   0  0  0  0  0
    5.1332    1.3866   -4.9764 O   0  0  0  0  0
    5.7755    1.2088   -7.4132 O   0  0  0  0  0
    6.9725    2.9758   -5.9162 C   0  0  0  0  0
    7.5503    3.6905   -6.9765 C   0  0  0  0  0
    8.6702    4.4913   -6.7669 C   0  0  0  0  0
    9.2453    4.5931   -5.4952 C   0  0  0  0  0
    8.6992    3.8641   -4.4183 C   0  0  0  0  0
    7.5818    3.0651   -4.6549 C   0  0  0  0  0
    7.2660    2.4479   -3.4644 N   0  0  0  0  0
    8.1250    2.8532   -2.4801 C   0  0  0  0  0
    9.0255    3.7465   -3.0292 C   0  0  0  0  0
   10.1325    4.4546   -2.3071 C   0  0  0  0  0
    9.6858    5.7753   -1.6557 C   0  0  0  0  0
    9.3574    6.8101   -2.6426 N   0  0  0  0  0
    8.8819    8.0454   -2.0031 C   0  0  0  0  0
    8.2805    9.0669   -3.0124 C   0  0  0  0  0
    9.1853    9.5614   -4.1285 C   0  0  0  0  0
   10.5615    9.7364   -3.9260 C   0  0  0  0  0
   11.3658   10.3262   -4.9073 C   0  0  0  0  0
   10.8167   10.7308   -6.1196 C   0  0  0  0  0
    9.4539   10.5553   -6.3457 C   0  0  0  0  0
    8.6461    9.9892   -5.3545 C   0  0  0  0  0
   12.7083   10.6674   -4.5635 N   0  0  0  0  0
   13.0205   12.3069   -4.2311 S   0  0  0  0  0
   14.1925   12.3320   -3.3725 O   0  0  0  0  0
   13.0026   13.0436   -5.4761 O   0  0  0  0  0
   11.6234   12.8250   -3.2521 C   0  0  0  0  0
   10.6035   13.5440   -3.8995 C   0  0  0  0  0
    9.4407   13.8777   -3.2117 C   0  0  0  0  0
    9.2961   13.4951   -1.8826 C   0  0  0  0  0
   10.3267   12.8062   -1.2343 C   0  0  0  0  0
   11.5335   12.5094   -1.8870 C   0  0  0  0  0
   12.4693   11.7009   -1.2128 N   0  0  0  0  0
    7.0815    8.5032   -3.5669 O   0  0  0  0  0
    4.5799    3.7585   -7.5318 H   0  0  0  0  0
    4.1651    3.9023   -5.7884 H   0  0  0  0  0
    3.3412    2.6932   -6.8152 H   0  0  0  0  0
    7.1323    3.6216   -7.9791 H   0  0  0  0  0
    9.1065    5.0458   -7.5949 H   0  0  0  0  0
   10.1131    5.2303   -5.3420 H   0  0  0  0  0
    6.5030    1.7861   -3.3570 H   0  0  0  0  0
    8.0239    2.4704   -1.4731 H   0  0  0  0  0
   10.9725    4.6364   -2.9889 H   0  0  0  0  0
   10.5183    3.7920   -1.5213 H   0  0  0  0  0
   10.5059    6.1369   -1.0240 H   0  0  0  0  0
    8.8232    5.5842   -1.0053 H   0  0  0  0  0
    8.6287    6.4697   -3.2776 H   0  0  0  0  0
    9.7016    8.5053   -1.4404 H   0  0  0  0  0
    8.0915    7.7905   -1.2855 H   0  0  0  0  0
    7.9767    9.9574   -2.4459 H   0  0  0  0  0
   11.0112    9.4639   -2.9750 H   0  0  0  0  0
   11.4353   11.2093   -6.8743 H   0  0  0  0  0
    9.0113   10.8865   -7.2815 H   0  0  0  0  0
    7.5775    9.8952   -5.5401 H   0  0  0  0  0
   13.1415   10.0833   -3.8485 H   0  0  0  0  0
   10.6916   13.8078   -4.9520 H   0  0  0  0  0
    8.6405   14.4094   -3.7208 H   0  0  0  0  0
    8.3766   13.7246   -1.3498 H   0  0  0  0  0
   10.1762   12.5007   -0.2013 H   0  0  0  0  0
   13.4242   11.8436   -1.5635 H   0  0  0  0  0
   12.4506   11.8297   -0.2037 H   0  0  0  0  0
    6.4312    8.4698   -2.8464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  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 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL264819

>  <PubChem CID>
44396673

>  <Formula>
C25H28N4O5S2

>  <Molecular Weight>
528.642000

>  <IUPAC Name>
2-amino-N-[3-[(1R)-1-hydroxy-2-[2-(7-methylsulfonyl-1H-indol-3-yl)ethylamino]ethyl]phenyl]benzenesulfonamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=CC2=C1NC=C2CCNCC(C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4N)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=CC2=C1NC=C2CCNC[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4N)O

>  <InChI Std. ID>
InChI=1S/C25H28N4O5S2/c1-35(31,32)24-11-5-8-20-18(15-28-25(20)24)12-13-27-16-22(30)17-6-4-7-19(14-17)29-36(33,34)23-10-3-2-9-21(23)26/h2-11,14-15,22,27-30H,12-13,16,26H2,1H3/t22-/m0/s1

>  <InChI Key>
AZCIFZCMLRPRAC-QFIPXVFZSA-N

