
 MLS001239478

 70 74  0  0  0  0  0  0  0  0999 V2000
    6.7980   -9.7340    1.9058 C   0  0  0  0  0
    7.2428   -8.4201    1.3292 C   0  0  0  0  0
    6.5195   -7.2488    1.6065 C   0  0  0  0  0
    7.0111   -6.0244    1.1221 C   0  0  0  0  0
    8.1928   -5.9413    0.3929 C   0  0  0  0  0
    8.8843   -7.1266    0.0852 C   0  0  0  0  0
    8.4123   -8.3526    0.5681 C   0  0  0  0  0
    8.5865   -4.6610    0.0550 N   0  0  0  0  0
    7.7221   -3.7711    0.4784 C   0  0  0  0  0
    6.3542   -4.4459    1.2740 S   0  0  0  0  0
    7.8080   -2.3796    0.3276 N   0  0  0  0  0
    6.7041   -1.4548    0.6359 C   0  0  0  0  0
    6.5939   -1.0780    2.1220 C   0  0  0  0  0
    7.8375   -0.3562    2.6539 C   0  0  0  0  0
    7.7160    0.0639    4.0638 N   0  0  0  0  0
    7.6064   -1.0769    4.9765 C   0  0  0  0  0
    8.8857    0.8711    4.4303 C   0  0  0  0  0
    8.9962   -1.7746   -0.1371 C   0  0  0  0  0
    9.0889   -0.5663   -0.3697 O   0  0  0  0  0
   10.2703   -2.5148   -0.2285 C   0  0  0  0  0
   11.1667   -2.4117    0.8428 C   0  0  0  0  0
   12.3781   -3.0964    0.7945 C   0  0  0  0  0
   12.6723   -3.9009   -0.3141 C   0  0  0  0  0
   11.8139   -3.9458   -1.4183 C   0  0  0  0  0
   10.6132   -3.2304   -1.3822 C   0  0  0  0  0
   14.1533   -4.8867   -0.2965 S   0  0  0  0  0
   14.6094   -5.0383   -1.6607 O   0  0  0  0  0
   15.0286   -4.3566    0.7308 O   0  0  0  0  0
   13.5991   -6.4127    0.2466 N   0  0  0  0  0
   12.8954   -6.4216    1.5583 C   0  0  0  0  0
   12.1965   -7.7670    1.7375 C   0  0  0  0  0
   13.1640   -8.9107    1.6257 C   0  0  0  0  0
   12.8557  -10.1478    2.2057 C   0  0  0  0  0
   13.7458  -11.2130    2.0977 C   0  0  0  0  0
   14.9431  -11.0504    1.4047 C   0  0  0  0  0
   15.2445   -9.8275    0.8019 C   0  0  0  0  0
   14.3512   -8.7502    0.8902 C   0  0  0  0  0
   14.7024   -7.4251    0.2366 C   0  0  0  0  0
    7.0058  -10.5548    1.2114 H   0  0  0  0  0
    5.7211   -9.7352    2.1019 H   0  0  0  0  0
    7.3254   -9.9231    2.8465 H   0  0  0  0  0
    5.6051   -7.2807    2.1924 H   0  0  0  0  0
    9.7928   -7.0768   -0.5073 H   0  0  0  0  0
    8.9782   -9.2565    0.3481 H   0  0  0  0  0
    5.7629   -1.8975    0.2888 H   0  0  0  0  0
    6.8129   -0.5354    0.0480 H   0  0  0  0  0
    6.4034   -1.9781    2.7114 H   0  0  0  0  0
    5.7180   -0.4294    2.2482 H   0  0  0  0  0
    7.9936    0.5350    2.0329 H   0  0  0  0  0
    8.7207   -0.9940    2.5384 H   0  0  0  0  0
    6.6548   -1.6003    4.8420 H   0  0  0  0  0
    7.6152   -0.7410    6.0199 H   0  0  0  0  0
    8.4233   -1.7948    4.8421 H   0  0  0  0  0
    8.9570    1.7600    3.7938 H   0  0  0  0  0
    9.8207    0.3054    4.3403 H   0  0  0  0  0
    8.7990    1.2314    5.4612 H   0  0  0  0  0
   10.9220   -1.8031    1.7089 H   0  0  0  0  0
   13.0684   -3.0277    1.6326 H   0  0  0  0  0
   12.0619   -4.5463   -2.2903 H   0  0  0  0  0
    9.9274   -3.2697   -2.2246 H   0  0  0  0  0
   12.1191   -5.6552    1.5926 H   0  0  0  0  0
   13.6055   -6.2330    2.3723 H   0  0  0  0  0
   11.4415   -7.9002    0.9583 H   0  0  0  0  0
   11.6923   -7.7832    2.7099 H   0  0  0  0  0
   11.9220  -10.2841    2.7466 H   0  0  0  0  0
   13.5065  -12.1685    2.5559 H   0  0  0  0  0
   15.6420  -11.8797    1.3299 H   0  0  0  0  0
   16.1827   -9.7197    0.2617 H   0  0  0  0  0
   15.5754   -7.0207    0.7649 H   0  0  0  0  0
   14.9746   -7.6218   -0.8072 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  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  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
M  END

>  <Chemical Name>
MLS001239478

>  <PubChem CID>
24892627

>  <Formula>
C29H32N4O3S2

>  <Molecular Weight>
548.720000

>  <IUPAC Name>
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C29H32N4O3S2/c1-21-9-14-26-27(19-21)37-29(30-26)33(17-6-16-31(2)3)28(34)23-10-12-25(13-11-23)38(35,36)32-18-15-22-7-4-5-8-24(22)20-32/h4-5,7-14,19H,6,15-18,20H2,1-3H3

>  <InChI Key>
AVOROEGEYAGDGQ-UHFFFAOYSA-N

