
 SCHEMBL1197995

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.7131    8.1164   -1.7058 C   0  0  0  0  0
    0.8794    9.0087   -2.5829 C   0  0  0  0  0
   -0.2243    8.5339   -3.3134 C   0  0  0  0  0
   -0.9792    9.4194   -4.0954 C   0  0  0  0  0
   -0.6530   10.7764   -4.1496 C   0  0  0  0  0
    0.4264   11.2562   -3.4171 C   0  0  0  0  0
    1.1819   10.3755   -2.6488 C   0  0  0  0  0
    2.2107   10.8659   -1.9448 F   0  0  0  0  0
   -0.5609    7.1628   -3.2468 N   0  0  0  0  0
   -1.8601    6.7054   -3.1124 C   0  0  0  0  0
   -2.8610    7.4131   -3.0852 O   0  0  0  0  0
   -1.8762    5.3422   -2.9351 N   0  0  0  0  0
   -2.8952    4.5106   -2.4099 C   0  0  0  0  0
   -4.0660    4.9107   -1.7318 C   0  0  0  0  0
   -4.9639    3.9581   -1.1893 C   0  0  0  0  0
   -4.6830    2.5946   -1.3319 C   0  0  0  0  0
   -3.5187    2.1992   -2.0006 C   0  0  0  0  0
   -2.6412    3.1384   -2.5320 C   0  0  0  0  0
   -5.6469    1.2844   -0.7570 Cl  0  0  0  0  0
   -6.4770    4.5540   -0.4396 S   0  0  0  0  0
   -7.1772    5.2995   -1.4711 O   0  0  0  0  0
   -7.1651    3.4504    0.2066 O   0  0  0  0  0
   -6.0211    5.6643    0.8635 C   0  0  0  0  0
   -7.2266    6.2905    1.5561 C   0  0  0  0  0
   -6.7713    6.5057    2.9950 C   0  0  0  0  0
   -5.4141    5.9581    3.0871 N   0  0  0  0  0
   -5.3027    4.9769    2.0034 C   0  0  0  0  0
   -4.3658    6.2260   -1.5295 O   0  0  0  0  0
    2.3247    7.4502   -2.3177 H   0  0  0  0  0
    1.0688    7.5190   -1.0501 H   0  0  0  0  0
    2.3762    8.6887   -1.0510 H   0  0  0  0  0
   -1.8221    9.0628   -4.6816 H   0  0  0  0  0
   -1.2476   11.4546   -4.7568 H   0  0  0  0  0
    0.6846   12.3095   -3.4327 H   0  0  0  0  0
    0.1229    6.5604   -2.8082 H   0  0  0  0  0
   -1.0935    4.8687   -3.3657 H   0  0  0  0  0
   -3.2869    1.1409   -2.1183 H   0  0  0  0  0
   -1.7499    2.7766   -3.0406 H   0  0  0  0  0
   -5.4139    6.4780    0.4619 H   0  0  0  0  0
   -8.1011    5.6303    1.5374 H   0  0  0  0  0
   -7.5126    7.2307    1.0725 H   0  0  0  0  0
   -6.7658    7.5682    3.2577 H   0  0  0  0  0
   -7.4454    5.9889    3.6874 H   0  0  0  0  0
   -5.2662    5.5197    3.9959 H   0  0  0  0  0
   -4.2546    4.7672    1.7682 H   0  0  0  0  0
   -5.7809    4.0373    2.3022 H   0  0  0  0  0
   -3.9164    6.7887   -2.1974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
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 15 16  2  0  0  0
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 16 19  1  0  0  0
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 20 23  1  0  0  0
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 28 47  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1197995

>  <PubChem CID>
57649032

>  <Formula>
C18H19ClFN3O4S

>  <Molecular Weight>
427.875000

>  <IUPAC Name>
1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)C3CCNC3)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@H]3CCNC3)O

>  <InChI Std. ID>
InChI=1S/C18H19ClFN3O4S/c1-10-13(20)3-2-4-14(10)22-18(25)23-15-6-5-12(19)17(16(15)24)28(26,27)11-7-8-21-9-11/h2-6,11,21,24H,7-9H2,1H3,(H2,22,23,25)/t11-/m0/s1

>  <InChI Key>
FCPRZCUSHXUJGN-NSHDSACASA-N

