
 SCHEMBL1083435

 57 59  0  0  0  0  0  0  0  0999 V2000
    9.2792   -1.5088   -1.2858 C   0  0  0  0  0
    8.4790   -2.5106   -2.1213 C   0  0  0  0  0
    7.0960   -2.7952   -1.5343 C   0  0  0  0  0
    6.1307   -1.6211   -1.6680 C   0  0  0  0  0
    6.1046   -0.9801   -2.9894 N   0  0  0  0  0
    7.3895   -0.8206   -3.6696 C   0  0  0  0  0
    8.2966   -2.0437   -3.5650 C   0  0  0  0  0
    4.9705   -0.2130   -3.2580 C   0  0  0  0  0
    3.9363   -0.3352   -2.5847 O   0  0  0  0  0
    4.9890    0.9344   -4.2785 C   0  0  0  0  0
    5.7546    2.1508   -3.7319 C   0  0  0  0  0
    5.0933    2.7381   -2.4786 C   0  0  0  0  0
    5.8427    3.8660   -1.9441 N   0  0  0  0  0
    5.6021    5.1730   -2.2987 C   0  0  0  0  0
    6.4945    5.9231   -1.5687 C   0  0  0  0  0
    7.2735    5.1205   -0.7808 N   0  0  0  0  0
    6.8597    3.8898   -1.0232 C   0  0  0  0  0
    7.4585    2.7339   -0.4102 N   0  0  0  0  0
    8.2364    2.9232    0.5354 O   0  0  0  0  0
    7.1750    1.6284   -0.8838 O   0  0  0  0  0
    5.4316    0.6602   -5.6459 N   0  0  0  0  0
    4.6453   -0.4611   -6.6037 S   0  0  0  0  0
    5.4150   -0.5406   -7.8202 O   0  0  0  0  0
    4.3490   -1.6272   -5.8110 O   0  0  0  0  0
    3.1231    0.3689   -6.9812 C   0  0  0  0  0
    3.0498    1.2094   -8.0929 C   0  0  0  0  0
    1.8478    1.8632   -8.3750 C   0  0  0  0  0
    0.6970    1.6620   -7.5863 C   0  0  0  0  0
    0.8161    0.8246   -6.4589 C   0  0  0  0  0
    2.0074    0.1573   -6.1701 C   0  0  0  0  0
   -0.5282    0.5821   -5.3966 Cl  0  0  0  0  0
   -0.4614    2.4481   -7.7821 N   0  0  0  0  0
    1.8021    2.9234   -9.7429 Cl  0  0  0  0  0
   10.2649   -1.3380   -1.7322 H   0  0  0  0  0
    9.4336   -1.8882   -0.2705 H   0  0  0  0  0
    8.7826   -0.5390   -1.2026 H   0  0  0  0  0
    9.0472   -3.4494   -2.1310 H   0  0  0  0  0
    7.1803   -3.0819   -0.4791 H   0  0  0  0  0
    6.6666   -3.6591   -2.0579 H   0  0  0  0  0
    5.1257   -1.9665   -1.3995 H   0  0  0  0  0
    6.3916   -0.8438   -0.9421 H   0  0  0  0  0
    7.2284   -0.6229   -4.7278 H   0  0  0  0  0
    7.8894    0.0538   -3.2446 H   0  0  0  0  0
    7.8550   -2.8635   -4.1472 H   0  0  0  0  0
    9.2685   -1.8231   -4.0214 H   0  0  0  0  0
    3.9425    1.2565   -4.3713 H   0  0  0  0  0
    5.7933    2.9316   -4.5041 H   0  0  0  0  0
    6.7985    1.8988   -3.5261 H   0  0  0  0  0
    4.9547    2.0092   -1.6765 H   0  0  0  0  0
    4.0916    3.1100   -2.7293 H   0  0  0  0  0
    4.8402    5.4539   -3.0138 H   0  0  0  0  0
    6.6173    6.9994   -1.5699 H   0  0  0  0  0
    6.3546    0.9360   -5.9752 H   0  0  0  0  0
    3.9185    1.3654   -8.7287 H   0  0  0  0  0
    2.0676   -0.5038   -5.3064 H   0  0  0  0  0
   -1.3015    2.0305   -7.3857 H   0  0  0  0  0
   -0.5823    2.7550   -8.7452 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
SCHEMBL1083435

>  <PubChem CID>
58509350

>  <Formula>
C19H24Cl2N6O5S

>  <Molecular Weight>
519.398000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CN=C2[N+](=O)[O-])NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=CN=C2[N+](=O)[O-])NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H24Cl2N6O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,24H,2-4,6-8,22H2,1H3

>  <InChI Key>
FVJCVTWWUJRNDE-UHFFFAOYSA-N

