
 SCHEMBL1199104

 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.3477    1.8636    2.4028 C   0  0  0  0  0
   -3.3753    2.9074    2.8297 C   0  0  0  0  0
   -3.3808    3.0856    4.2817 N   0  0  0  0  0
   -2.0783    3.5196    4.7778 C   0  0  0  0  0
   -1.0019    2.4911    4.4434 C   0  0  0  0  0
   -0.9462    2.1484    2.9498 C   0  0  0  0  0
   -0.0965    3.4112    1.9744 S   0  0  0  0  0
    0.1095    2.9206    0.6190 O   0  0  0  0  0
   -0.8129    4.6578    2.1377 O   0  0  0  0  0
    1.5164    3.5331    2.7476 C   0  0  0  0  0
    1.9234    4.6705    3.4540 C   0  0  0  0  0
    3.1457    4.6502    4.1303 C   0  0  0  0  0
    3.9510    3.5132    4.1182 C   0  0  0  0  0
    3.5724    2.3611    3.4167 C   0  0  0  0  0
    2.3545    2.3878    2.7134 C   0  0  0  0  0
    1.8826    1.3028    2.0333 O   0  0  0  0  0
    4.4604    1.2695    3.5826 N   0  0  0  0  0
    4.4502    0.0097    3.0242 C   0  0  0  0  0
    3.7116   -0.3410    2.1141 O   0  0  0  0  0
    5.4212   -0.7862    3.6054 N   0  0  0  0  0
    5.5357   -2.1915    3.4543 C   0  0  0  0  0
    4.4959   -3.1213    3.3150 C   0  0  0  0  0
    4.6896   -4.4602    3.1951 N   0  0  0  0  0
    5.9603   -4.9067    3.2246 C   0  0  0  0  0
    7.0543   -4.0816    3.4005 C   0  0  0  0  0
    6.8351   -2.7115    3.5247 C   0  0  0  0  0
    2.8268   -2.7561    3.5362 Cl  0  0  0  0  0
    1.0360    6.1369    3.6443 Cl  0  0  0  0  0
   -2.6711    0.8850    2.7833 H   0  0  0  0  0
   -2.3341    1.7820    1.3103 H   0  0  0  0  0
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   -4.0758    3.7946    4.5194 H   0  0  0  0  0
   -1.8265    4.5113    4.3903 H   0  0  0  0  0
   -2.1362    3.6245    5.8672 H   0  0  0  0  0
   -0.0361    2.8401    4.8195 H   0  0  0  0  0
   -1.2223    1.5686    4.9979 H   0  0  0  0  0
   -0.3606    1.2330    2.8238 H   0  0  0  0  0
    3.4722    5.5193    4.6994 H   0  0  0  0  0
    4.8807    3.5474    4.6827 H   0  0  0  0  0
    2.5917    0.6421    1.8782 H   0  0  0  0  0
    5.1908    1.4149    4.2623 H   0  0  0  0  0
    6.2739   -0.3021    3.8424 H   0  0  0  0  0
    6.0781   -5.9820    3.1167 H   0  0  0  0  0
    8.0572   -4.4937    3.4397 H   0  0  0  0  0
    7.6942   -2.0595    3.6613 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
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  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
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  7  8  2  0  0  0
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 26 46  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1199104

>  <PubChem CID>
57649037

>  <Formula>
C17H18Cl2N4O4S

>  <Molecular Weight>
445.315000

>  <IUPAC Name>
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-chloropyridin-3-yl)urea

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNCCC1S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(N=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CNCCC1S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(N=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C17H18Cl2N4O4S/c18-11-3-4-12(22-17(25)23-13-2-1-7-21-16(13)19)14(24)15(11)28(26,27)10-5-8-20-9-6-10/h1-4,7,10,20,24H,5-6,8-9H2,(H2,22,23,25)

>  <InChI Key>
AXDQQCQGTFACRR-UHFFFAOYSA-N

