
 CHEMBL3310838

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.2283   -0.9570   -1.3408 C   0  0  0  0  0
    2.8069    0.1978   -0.4702 C   0  0  0  0  0
    1.7243    0.1807    0.1180 O   0  0  0  0  0
    3.6812    1.2433   -0.3409 N   0  0  0  0  0
    3.3269    2.6115    0.0176 C   0  0  0  0  0
    4.3173    3.0678   -1.0746 C   0  0  0  0  0
    4.8756    1.6306   -1.0712 C   0  0  0  0  0
    3.6899    3.5174   -2.3328 N   0  0  0  0  0
    3.6323    4.8525   -2.7778 C   0  0  0  0  0
    4.1788    6.0066   -2.2493 C   0  0  0  0  0
    3.9215    7.2010   -2.9332 C   0  0  0  0  0
    3.1305    7.2022   -4.1172 C   0  0  0  0  0
    2.5919    6.0289   -4.6410 C   0  0  0  0  0
    2.8708    4.8761   -3.9497 C   0  0  0  0  0
    2.4676    3.5826   -4.2381 N   0  0  0  0  0
    2.9587    2.7151   -3.2545 C   0  0  0  0  0
    2.7798    1.5104   -3.2432 O   0  0  0  0  0
    2.7736    8.4724   -4.7013 N   0  0  0  0  0
    1.2291    9.0040   -4.1941 S   0  0  0  0  0
    0.2039    8.0902   -4.6503 O   0  0  0  0  0
    1.3487    9.3367   -2.7897 O   0  0  0  0  0
    1.0512   10.5251   -5.0859 C   0  0  0  0  0
    0.9570   10.5583   -6.4829 C   0  0  0  0  0
    0.7996   11.8073   -7.1098 C   0  0  0  0  0
    0.7418   12.9868   -6.3559 C   0  0  0  0  0
    0.8385   12.9400   -4.9690 C   0  0  0  0  0
    0.9897   11.7119   -4.3333 C   0  0  0  0  0
    0.6740   11.9795   -8.8289 Cl  0  0  0  0  0
    1.0581    9.1238   -7.4516 Cl  0  0  0  0  0
    4.4121    8.4355   -2.5739 O   0  0  0  0  0
    4.7676    8.5951   -1.2055 C   0  0  0  0  0
    4.1491   -0.7668   -1.8922 H   0  0  0  0  0
    2.4347   -1.1521   -2.0689 H   0  0  0  0  0
    3.3758   -1.8416   -0.7167 H   0  0  0  0  0
    3.6139    2.8577    1.0447 H   0  0  0  0  0
    2.2771    2.8695   -0.1475 H   0  0  0  0  0
    5.0548    3.7908   -0.7067 H   0  0  0  0  0
    5.0305    1.1766   -2.0504 H   0  0  0  0  0
    5.7803    1.4946   -0.4683 H   0  0  0  0  0
    4.7844    5.9756   -1.3550 H   0  0  0  0  0
    1.9700    6.0333   -5.5279 H   0  0  0  0  0
    1.8943    3.2789   -5.0094 H   0  0  0  0  0
    3.4574    9.1661   -4.3803 H   0  0  0  0  0
    0.6191   13.9489   -6.8494 H   0  0  0  0  0
    0.7900   13.8563   -4.3844 H   0  0  0  0  0
    1.0534   11.6898   -3.2457 H   0  0  0  0  0
    5.7056    8.0760   -0.9860 H   0  0  0  0  0
    3.9642    8.2617   -0.5405 H   0  0  0  0  0
    4.9276    9.6630   -1.0280 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 30 31  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3310838

>  <PubChem CID>
118706829

>  <Formula>
C19H18Cl2N4O5S

>  <Molecular Weight>
485.336000

>  <IUPAC Name>
N-[1-(1-acetylazetidin-3-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]-2,3-dichlorobenzenesulfonamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CC(C1)N2C3=CC(=C(C=C3NC2=O)NS(=O)(=O)C4=C(C(=CC=C4)Cl)Cl)OC

>  <Isomeric SMILES>
CC(=O)N1CC(C1)N2C3=CC(=C(C=C3NC2=O)NS(=O)(=O)C4=C(C(=CC=C4)Cl)Cl)OC

>  <InChI Std. ID>
InChI=1S/C19H18Cl2N4O5S/c1-10(26)24-8-11(9-24)25-15-7-16(30-2)14(6-13(15)22-19(25)27)23-31(28,29)17-5-3-4-12(20)18(17)21/h3-7,11,23H,8-9H2,1-2H3,(H,22,27)

>  <InChI Key>
DTXHONUTWZTYJE-UHFFFAOYSA-N

