
 CHEMBL412282

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.4356   -4.2368    4.3176 C   0  0  0  0  0
    6.9138   -3.2439    3.3867 N   0  0  0  0  0
    7.2722   -3.5903    2.1410 N   0  0  0  0  0
    7.6968   -2.4246    1.6309 C   0  0  0  0  0
    8.1932   -2.1455    0.3464 C   0  0  0  0  0
    8.5646   -0.8023    0.1483 C   0  0  0  0  0
    8.4667    0.1894    1.1725 C   0  0  0  0  0
    7.9517   -0.0569    2.4612 C   0  0  0  0  0
    7.5744   -1.3924    2.6709 C   0  0  0  0  0
    7.0722   -1.9686    3.7742 N   0  0  0  0  0
    8.9838    1.8593    0.7907 S   0  0  0  0  0
    9.0877    1.9620   -0.6485 O   0  0  0  0  0
    8.1284    2.7421    1.5585 O   0  0  0  0  0
   10.5505    1.9310    1.4924 N   0  0  0  0  0
   11.6156    1.4233    0.6588 C   0  0  0  0  0
   12.3135    2.2441   -0.2622 C   0  0  0  0  0
   13.0765    1.6051   -1.2512 C   0  0  0  0  0
   13.2589    0.2168   -1.2466 C   0  0  0  0  0
   12.6495   -0.5574   -0.2675 C   0  0  0  0  0
   11.8203    0.0367    0.6765 C   0  0  0  0  0
   12.8831   -2.4316   -0.2663 Br  0  0  0  0  0
   12.1448    3.7383   -0.2092 C   0  0  0  0  0
   11.1313    4.1635    0.3534 O   0  0  0  0  0
   13.0884    4.6428   -0.7257 N   0  0  0  0  0
   12.5667    5.9583   -1.1171 C   0  0  0  0  0
   13.5639    7.0967   -0.9340 C   0  0  0  0  0
   14.9044    6.7628   -1.5709 C   0  0  0  0  0
   15.4357    5.4677   -0.9741 C   0  0  0  0  0
   14.4453    4.3227   -1.1729 C   0  0  0  0  0
    6.0775   -5.1079    3.7632 H   0  0  0  0  0
    5.6175   -3.8069    4.9005 H   0  0  0  0  0
    7.2669   -4.5167    4.9688 H   0  0  0  0  0
    8.2815   -2.9029   -0.4211 H   0  0  0  0  0
    8.9544   -0.5216   -0.8320 H   0  0  0  0  0
    7.8548    0.7038    3.2248 H   0  0  0  0  0
   10.6724    2.9297    1.7244 H   0  0  0  0  0
   13.5131    2.1585   -2.0736 H   0  0  0  0  0
   13.8665   -0.2467   -2.0208 H   0  0  0  0  0
   11.3113   -0.5779    1.4146 H   0  0  0  0  0
   11.6516    6.2005   -0.5666 H   0  0  0  0  0
   12.2850    5.8761   -2.1741 H   0  0  0  0  0
   13.1595    8.0154   -1.3736 H   0  0  0  0  0
   13.7089    7.2877    0.1365 H   0  0  0  0  0
   14.7877    6.6563   -2.6565 H   0  0  0  0  0
   15.6160    7.5773   -1.3988 H   0  0  0  0  0
   16.3953    5.2098   -1.4362 H   0  0  0  0  0
   15.6209    5.6111    0.0976 H   0  0  0  0  0
   14.3891    4.0863   -2.2411 H   0  0  0  0  0
   14.8176    3.4492   -0.6304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
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 28 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL412282

>  <PubChem CID>
25032312

>  <Formula>
C19H20BrN5O3S

>  <Molecular Weight>
478.365000

>  <IUPAC Name>
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-2-methylbenzotriazole-5-sulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1N=C2C=CC(=CC2=N1)S(=O)(=O)NC3=C(C=CC(=C3)Br)C(=O)N4CCCCC4

>  <Isomeric SMILES>
CN1N=C2C=CC(=CC2=N1)S(=O)(=O)NC3=C(C=CC(=C3)Br)C(=O)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C19H20BrN5O3S/c1-24-21-16-8-6-14(12-18(16)22-24)29(27,28)23-17-11-13(20)5-7-15(17)19(26)25-9-3-2-4-10-25/h5-8,11-12,23H,2-4,9-10H2,1H3

>  <InChI Key>
CIPHVIYVJYLWGG-UHFFFAOYSA-N

