
 CHEMBL418852

 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.6967    4.1692    4.5745 C   0  0  0  0  0
   -4.0789    5.3803    5.1549 C   0  0  0  0  0
   -4.4163    6.4620    4.3425 C   0  0  0  0  0
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   -3.9761    5.1441    2.3650 C   0  0  0  0  0
   -3.6420    4.0596    3.1805 C   0  0  0  0  0
   -3.1990    2.4922    2.4751 S   0  0  0  0  0
   -1.7803    2.5340    2.2113 O   0  0  0  0  0
   -3.8016    1.4447    3.2708 O   0  0  0  0  0
   -3.9539    2.4845    0.9719 N   0  0  0  0  0
   -5.3862    2.1723    0.9111 C   0  0  0  0  0
   -5.9272    2.6022   -0.4536 C   0  0  0  0  0
   -7.4337    2.5875   -0.5051 C   0  0  0  0  0
   -8.1355    1.3843   -0.6571 C   0  0  0  0  0
   -9.5380    1.3715   -0.7042 C   0  0  0  0  0
  -10.2342    2.5853   -0.6007 C   0  0  0  0  0
   -9.5485    3.7963   -0.4472 C   0  0  0  0  0
   -8.1498    3.7872   -0.3983 C   0  0  0  0  0
  -10.3046    5.1005   -0.3950 C   0  0  0  0  0
  -10.5540    5.6519   -1.7921 C   0  0  0  0  0
  -11.2924    6.9508   -1.6963 C   0  0  0  0  0
  -12.4992    7.0891   -1.5748 O   0  0  0  0  0
  -10.4734    8.0172   -1.7002 O   0  0  0  0  0
  -10.2880    0.0793   -0.9087 C   0  0  0  0  0
  -10.5837   -0.1401   -2.3127 N   0  0  0  0  0
   -9.8016   -0.8068   -3.2153 C   0  0  0  0  0
  -10.5161   -0.7786   -4.3911 C   0  0  0  0  0
  -11.7111   -0.1288   -4.2190 N   0  0  0  0  0
  -11.7253    0.2422   -2.9588 C   0  0  0  0  0
   -4.9002    7.9492    5.0594 Cl  0  0  0  0  0
   -3.4390    3.3219    5.2091 H   0  0  0  0  0
   -4.1137    5.4719    6.2381 H   0  0  0  0  0
   -4.6337    7.1947    2.3232 H   0  0  0  0  0
   -3.9336    5.0642    1.2818 H   0  0  0  0  0
   -3.3373    2.1177    0.2440 H   0  0  0  0  0
   -5.9171    2.7004    1.7104 H   0  0  0  0  0
   -5.5330    1.0955    1.0506 H   0  0  0  0  0
   -5.5283    1.9491   -1.2411 H   0  0  0  0  0
   -5.5639    3.6092   -0.7003 H   0  0  0  0  0
   -7.5847    0.4499   -0.7532 H   0  0  0  0  0
  -11.3218    2.5928   -0.6550 H   0  0  0  0  0
   -7.6133    4.7287   -0.2899 H   0  0  0  0  0
   -9.7448    5.8269    0.2085 H   0  0  0  0  0
  -11.2547    4.9527    0.1345 H   0  0  0  0  0
  -11.1533    4.9629   -2.3974 H   0  0  0  0  0
   -9.6165    5.8047   -2.3403 H   0  0  0  0  0
  -11.0774    8.7861   -1.6233 H   0  0  0  0  0
  -11.2346    0.0839   -0.3552 H   0  0  0  0  0
   -9.7081   -0.7779   -0.5470 H   0  0  0  0  0
   -8.8376   -1.2243   -2.9633 H   0  0  0  0  0
  -10.2360   -1.1939   -5.3501 H   0  0  0  0  0
  -12.5267    0.7837   -2.4727 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418852

>  <PubChem CID>
10742084

>  <Formula>
C21H22ClN3O4S

>  <Molecular Weight>
447.934000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(imidazol-1-ylmethyl)phenyl]propanoic acid

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CN3C=CN=C3)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CN3C=CN=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O4S/c22-19-2-4-20(5-3-19)30(28,29)24-8-7-17-11-16(1-6-21(26)27)12-18(13-17)14-25-10-9-23-15-25/h2-5,9-13,15,24H,1,6-8,14H2,(H,26,27)

>  <InChI Key>
KIDWBDAXUAZZFC-UHFFFAOYSA-N

