
 CHEMBL553996

 69 72  0  0  0  0  0  0  0  0999 V2000
    7.3364    0.2251    3.2008 C   0  0  0  0  0
    5.9120    0.2624    2.6409 C   0  0  0  0  0
    5.0845   -0.8801    3.2511 C   0  0  0  0  0
    4.8678   -2.0184    2.4489 C   0  0  0  0  0
    4.1275   -3.1018    2.9168 C   0  0  0  0  0
    3.5608   -3.0711    4.1851 C   0  0  0  0  0
    3.7370   -1.9552    5.0106 C   0  0  0  0  0
    3.1309   -1.9280    6.2765 C   0  0  0  0  0
    3.2827   -0.8190    7.1058 C   0  0  0  0  0
    4.0544    0.2635    6.6906 C   0  0  0  0  0
    4.6746    0.2512    5.4395 C   0  0  0  0  0
    4.5177   -0.8494    4.5660 C   0  0  0  0  0
    5.3263    1.6049    2.8423 N   0  0  0  0  0
    3.9256    1.7301    2.4216 C   0  0  0  0  0
    3.3336    3.1048    2.8356 C   0  0  0  0  0
    1.8503    3.1682    2.3901 C   0  0  0  0  0
    0.9764    2.0791    2.9882 C   0  0  0  0  0
    0.8202    1.9444    4.3908 C   0  0  0  0  0
    0.0266    0.9155    4.8697 C   0  0  0  0  0
   -0.5996    0.0585    4.0597 C   0  0  0  0  0
   -0.4967    0.1414    2.6742 C   0  0  0  0  0
    0.3043    1.1645    2.1320 C   0  0  0  0  0
   -1.2816   -0.8190    4.7937 O   0  0  0  0  0
   -1.0802   -0.5140    6.1453 C   0  0  0  0  0
   -0.2406    0.6026    6.1365 O   0  0  0  0  0
    3.4794    3.3301    4.2908 N   0  0  0  0  0
    2.9261    4.9438    4.8414 S   0  0  0  0  0
    3.9629    5.3476    5.9020 O   0  0  0  0  0
    3.2702    5.9418    3.7246 O   0  0  0  0  0
    1.2620    5.1718    5.5144 C   0  0  0  0  0
    0.2138    5.5909    4.6847 C   0  0  0  0  0
   -1.0720    5.7644    5.2016 C   0  0  0  0  0
   -1.3310    5.5445    6.5578 C   0  0  0  0  0
   -0.2777    5.1233    7.3977 C   0  0  0  0  0
    1.0088    4.9338    6.8736 C   0  0  0  0  0
   -2.5940    5.7574    7.0154 O   0  0  0  0  0
   -2.9654    5.8123    8.3430 C   0  0  0  0  0
   -3.6896   -2.2133    2.2764 Cl  0  0  0  0  0
    7.9575    1.0036    2.7083 H   0  0  0  0  0
    7.3486    0.3957    4.2958 H   0  0  0  0  0
    7.7980   -0.7639    2.9871 H   0  0  0  0  0
    6.0210    0.0889    1.5449 H   0  0  0  0  0
    5.2892   -2.0741    1.4527 H   0  0  0  0  0
    3.9864   -3.9705    2.2863 H   0  0  0  0  0
    2.9773   -3.9198    4.5237 H   0  0  0  0  0
    2.5290   -2.7627    6.6169 H   0  0  0  0  0
    2.8018   -0.7990    8.0754 H   0  0  0  0  0
    4.1718    1.1210    7.3407 H   0  0  0  0  0
    5.2625    1.1098    5.1717 H   0  0  0  0  0
    5.9011    2.3177    2.3338 H   0  0  0  0  0
    3.3201    0.9388    2.9053 H   0  0  0  0  0
    3.8514    1.5989    1.3190 H   0  0  0  0  0
    3.9012    3.8957    2.2963 H   0  0  0  0  0
    1.8273    3.0975    1.2804 H   0  0  0  0  0
    1.4276    4.1529    2.6349 H   0  0  0  0  0
    1.2995    2.5975    5.0930 H   0  0  0  0  0
   -1.0121   -0.5613    2.0338 H   0  0  0  0  0
    0.4045    1.2455    1.0568 H   0  0  0  0  0
   -2.0447   -0.2641    6.6351 H   0  0  0  0  0
   -0.5848   -1.3618    6.6641 H   0  0  0  0  0
    4.4879    3.2600    4.5550 H   0  0  0  0  0
    0.3869    5.7908    3.6387 H   0  0  0  0  0
   -1.8711    6.0878    4.5464 H   0  0  0  0  0
   -0.4446    4.9403    8.4504 H   0  0  0  0  0
    1.8076    4.6078    7.5274 H   0  0  0  0  0
   -4.0585    5.9946    8.4028 H   0  0  0  0  0
   -2.4435    6.6563    8.8434 H   0  0  0  0  0
   -2.7407    4.8570    8.8607 H   0  0  0  0  0
   -3.8469   -2.4774    0.9353 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 13  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 38 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553996

>  <PubChem CID>
45260452

>  <Formula>
C29H31ClN2O5S

>  <Molecular Weight>
555.086000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-yl)-3-(1-naphthalen-1-ylethylamino)propan-2-yl]-4-methoxybenzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC=C(C=C5)OC.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC=C(C=C5)OC.Cl

>  <InChI Std. ID>
InChI=1S/C29H30N2O5S.ClH/c1-20(26-9-5-7-22-6-3-4-8-27(22)26)30-18-23(16-21-10-15-28-29(17-21)36-19-35-28)31-37(32,33)25-13-11-24(34-2)12-14-25;/h3-15,17,20,23,30-31H,16,18-19H2,1-2H3;1H

>  <InChI Key>
VATYEGFGVMYTDO-UHFFFAOYSA-N

