
 SCHEMBL1311090

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.0070    6.3277   -5.1826 C   0  0  0  0  0
    2.0387    4.8404   -4.8201 C   0  0  0  0  0
    3.1112    4.0857   -5.6168 C   0  0  0  0  0
    4.5195    4.4244   -5.1390 C   0  0  0  0  0
    4.6618    4.1859   -3.6990 N   0  0  0  0  0
    3.6933    4.9064   -2.8703 C   0  0  0  0  0
    2.2576    4.6211   -3.3152 C   0  0  0  0  0
    5.7315    3.5497   -3.0688 C   0  0  0  0  0
    5.8892    3.6203   -1.8462 O   0  0  0  0  0
    6.7105    2.6935   -3.8945 C   0  0  0  0  0
    5.9483    1.5140   -4.5160 C   0  0  0  0  0
    6.8344    0.4816   -5.2079 C   0  0  0  0  0
    6.0330   -0.4869   -5.9392 N   0  0  0  0  0
    6.0406   -1.7948   -5.6219 N   0  0  0  0  0
    5.1588   -2.2849   -6.4993 C   0  0  0  0  0
    4.6596   -1.2504   -7.3013 C   0  0  0  0  0
    5.2334   -0.0940   -6.9550 N   0  0  0  0  0
    7.4585    3.4798   -4.9034 N   0  0  0  0  0
    8.5508    4.6477   -4.3640 S   0  0  0  0  0
    8.9764    4.3101   -3.0282 O   0  0  0  0  0
    9.4989    4.8040   -5.4448 O   0  0  0  0  0
    7.5775    6.1245   -4.3193 C   0  0  0  0  0
    7.2816    6.7752   -5.5192 C   0  0  0  0  0
    6.4978    7.9298   -5.4967 C   0  0  0  0  0
    6.0443    8.4856   -4.2843 C   0  0  0  0  0
    6.3546    7.7971   -3.0934 C   0  0  0  0  0
    7.1353    6.6388   -3.1010 C   0  0  0  0  0
    5.7730    8.3768   -1.5696 Cl  0  0  0  0  0
    5.1178    9.5539   -4.2822 N   0  0  0  0  0
    6.0928    8.6646   -7.0102 Cl  0  0  0  0  0
    1.1865    6.8313   -4.6612 H   0  0  0  0  0
    1.8471    6.4573   -6.2585 H   0  0  0  0  0
    2.9340    6.8449   -4.9193 H   0  0  0  0  0
    1.0600    4.4226   -5.0884 H   0  0  0  0  0
    3.0195    4.3044   -6.6870 H   0  0  0  0  0
    2.9453    3.0071   -5.4978 H   0  0  0  0  0
    5.2423    3.8734   -5.7354 H   0  0  0  0  0
    4.7284    5.4832   -5.3131 H   0  0  0  0  0
    3.7976    4.6349   -1.8150 H   0  0  0  0  0
    3.9173    5.9750   -2.9512 H   0  0  0  0  0
    2.0260    3.5731   -3.0831 H   0  0  0  0  0
    1.5600    5.2346   -2.7336 H   0  0  0  0  0
    7.4395    2.2599   -3.1972 H   0  0  0  0  0
    5.1950    1.8673   -5.2236 H   0  0  0  0  0
    5.3763    1.0056   -3.7268 H   0  0  0  0  0
    7.4483   -0.0605   -4.4808 H   0  0  0  0  0
    7.5000    0.9339   -5.9492 H   0  0  0  0  0
    4.9273   -3.3407   -6.5089 H   0  0  0  0  0
    3.9300   -1.2799   -8.0983 H   0  0  0  0  0
    7.8399    3.0022   -5.7182 H   0  0  0  0  0
    7.6354    6.3730   -6.4662 H   0  0  0  0  0
    7.3644    6.1285   -2.1665 H   0  0  0  0  0
    5.0984   10.0633   -3.4005 H   0  0  0  0  0
    5.2047   10.1620   -5.0941 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
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 18 19  1  0  0  0
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 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1311090

>  <PubChem CID>
58509125

>  <Formula>
C18H24Cl2N6O3S

>  <Molecular Weight>
475.389000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2N=CC=N2)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2N=CC=N2)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C18H24Cl2N6O3S/c1-12-2-7-25(8-3-12)18(27)16(4-9-26-22-5-6-23-26)24-30(28,29)13-10-14(19)17(21)15(20)11-13/h5-6,10-12,16,24H,2-4,7-9,21H2,1H3

>  <InChI Key>
CCOWZHVDWRBQFU-UHFFFAOYSA-N

