
 CHEMBL3944089

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.2163   -2.0457   -3.2505 C   0  0  0  0  0
    0.7935   -1.4355   -1.9706 C   0  0  0  0  0
    2.0937   -2.1135   -1.5312 C   0  0  0  0  0
    3.2669   -1.8140   -2.4604 C   0  0  0  0  0
    3.4274   -0.3952   -2.7984 N   0  0  0  0  0
    2.2035    0.3549   -3.0806 C   0  0  0  0  0
    1.0597    0.0624   -2.1168 C   0  0  0  0  0
    4.6586   -0.0811   -3.3922 C   0  0  0  0  0
    5.6695   -0.7689   -3.2178 O   0  0  0  0  0
    4.7598    1.1671   -4.2944 C   0  0  0  0  0
    5.6219    2.2373   -3.6037 C   0  0  0  0  0
    4.9922    2.7658   -2.3143 C   0  0  0  0  0
    5.7800    3.8113   -1.6884 N   0  0  0  0  0
    6.0018    5.0648   -2.1844 C   0  0  0  0  0
    6.7480    5.7005   -1.2194 C   0  0  0  0  0
    6.9724    4.8695   -0.1537 N   0  0  0  0  0
    6.3771    3.7386   -0.4622 C   0  0  0  0  0
    5.4356    0.7993   -5.5703 N   0  0  0  0  0
    4.6728   -0.2742   -6.6242 S   0  0  0  0  0
    5.6905   -0.7542   -7.5291 O   0  0  0  0  0
    3.8306   -1.1756   -5.8736 O   0  0  0  0  0
    3.6012    0.7891   -7.5563 C   0  0  0  0  0
    4.0665    1.4149   -8.7104 C   0  0  0  0  0
    3.1826    2.1909   -9.4676 C   0  0  0  0  0
    1.8240    2.3239   -9.1112 C   0  0  0  0  0
    1.3982    1.7021   -7.9229 C   0  0  0  0  0
    2.2658    0.9136   -7.1693 C   0  0  0  0  0
   -0.2333    1.8639   -7.3692 Cl  0  0  0  0  0
    0.9775    3.2244   -9.7956 N   0  0  0  0  0
    3.7939    2.9589  -10.8928 Cl  0  0  0  0  0
   -0.7117   -1.5368   -3.5334 H   0  0  0  0  0
   -0.0175   -3.1047   -3.0996 H   0  0  0  0  0
    0.9036   -1.9760   -4.0989 H   0  0  0  0  0
    0.0470   -1.5762   -1.1786 H   0  0  0  0  0
    1.9518   -3.1980   -1.4558 H   0  0  0  0  0
    2.3478   -1.7599   -0.5236 H   0  0  0  0  0
    4.1877   -2.1898   -1.9996 H   0  0  0  0  0
    3.1454   -2.3584   -3.4048 H   0  0  0  0  0
    2.4184    1.4257   -3.0273 H   0  0  0  0  0
    1.9044    0.1288   -4.1065 H   0  0  0  0  0
    1.3133    0.4739   -1.1310 H   0  0  0  0  0
    0.1541    0.5829   -2.4501 H   0  0  0  0  0
    3.7909    1.5959   -4.5536 H   0  0  0  0  0
    5.7831    3.0683   -4.3033 H   0  0  0  0  0
    6.6206    1.8374   -3.3807 H   0  0  0  0  0
    4.8713    1.9631   -1.5787 H   0  0  0  0  0
    4.0036    3.1961   -2.5090 H   0  0  0  0  0
    5.6314    5.3951   -3.1443 H   0  0  0  0  0
    7.1314    6.7129   -1.2331 H   0  0  0  0  0
    6.3467    2.8562    0.1632 H   0  0  0  0  0
    6.4160    0.5128   -5.4601 H   0  0  0  0  0
    5.1010    1.2974   -9.0246 H   0  0  0  0  0
    1.8922    0.3915   -6.2942 H   0  0  0  0  0
   -0.0123    3.0192   -9.6743 H   0  0  0  0  0
    1.2420    3.3627  -10.7690 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
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 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
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 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 52  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3944089

>  <PubChem CID>
134145398

>  <Formula>
C19H25Cl2N5O3S

>  <Molecular Weight>
474.401000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C19H25Cl2N5O3S/c1-13-2-7-26(8-3-13)19(27)17(4-6-25-9-5-23-12-25)24-30(28,29)14-10-15(20)18(22)16(21)11-14/h5,9-13,17,24H,2-4,6-8,22H2,1H3

>  <InChI Key>
TXCJGZQGRIXSLW-UHFFFAOYSA-N

