
 CHEMBL163506

 69 72  0  0  0  0  0  0  0  0999 V2000
   -1.1705   -3.1423    2.8638 C   0  0  0  0  0
   -0.2033   -4.1011    2.5690 C   0  0  0  0  0
    0.8580   -3.7843    1.7197 C   0  0  0  0  0
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    3.4851   -1.6708    2.3362 C   0  0  0  0  0
    4.8206   -1.2842    2.9174 C   0  0  0  0  0
    5.8441   -1.9491    2.8391 O   0  0  0  0  0
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    5.1456   -3.8389    0.1095 C   0  0  0  0  0
    7.7443   -6.0587   -1.3496 N   0  0  0  0  0
    8.9396   -6.3612   -0.6414 N   0  0  0  0  0
    9.3837   -7.6923   -0.6998 C   0  0  0  0  0
    8.3497   -8.9711   -1.0164 S   0  0  0  0  0
   10.7267   -7.7696   -0.4017 N   0  0  0  0  0
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   11.4368  -12.7202    1.0250 C   0  0  0  0  0
   12.0627  -11.6673    1.6813 C   0  0  0  0  0
   12.1308  -10.4077    1.0775 C   0  0  0  0  0
   12.1526   -8.5811   -2.2605 C   0  0  0  0  0
   13.2977   -7.8036   -2.5374 C   0  0  0  0  0
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   12.9808   -8.0620   -4.9150 C   0  0  0  0  0
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   11.4178   -9.0558   -3.3556 C   0  0  0  0  0
    8.8452   -3.3862   -1.8955 N   0  0  0  0  0
    9.8630   -3.8551   -1.3584 O   0  0  0  0  0
    8.8298   -2.7152   -2.9361 O   0  0  0  0  0
   -2.0015   -3.3914    3.5190 H   0  0  0  0  0
   -0.2801   -5.0971    2.9978 H   0  0  0  0  0
    1.5989   -4.5486    1.4967 H   0  0  0  0  0
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    1.7180   -1.4758   -0.5262 H   0  0  0  0  0
    2.4287   -3.0539   -0.2813 H   0  0  0  0  0
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    2.7195   -1.0932    2.8679 H   0  0  0  0  0
    5.7704    0.1260    3.6589 H   0  0  0  0  0
    7.1648   -1.4458   -1.2346 H   0  0  0  0  0
    5.5315   -5.9520    0.0935 H   0  0  0  0  0
    4.2150   -3.9822    0.6444 H   0  0  0  0  0
    7.1173   -6.8706   -1.2829 H   0  0  0  0  0
    9.6514   -5.6352   -0.7427 H   0  0  0  0  0
   11.1512   -6.8761   -0.2062 H   0  0  0  0  0
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   10.5237  -11.1542   -1.8248 H   0  0  0  0  0
   10.3833  -13.3261   -0.7490 H   0  0  0  0  0
   11.3711  -13.6979    1.4941 H   0  0  0  0  0
   12.4963  -11.8226    2.6656 H   0  0  0  0  0
   12.6205   -9.6036    1.6237 H   0  0  0  0  0
   13.8825   -7.3728   -1.7263 H   0  0  0  0  0
   14.5841   -6.9323   -4.0335 H   0  0  0  0  0
   13.2961   -7.8659   -5.9362 H   0  0  0  0  0
   11.2604   -9.2117   -5.5010 H   0  0  0  0  0
   10.4930   -9.6044   -3.2185 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  2  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
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  6 47  1  0  0  0
  7  8  1  0  0  0
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  7 49  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
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 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
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 37 38  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 68  1  0  0  0
 39 69  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
M  CHG  2  40   1  42  -1
M  END

>  <Chemical Name>
CHEMBL163506

>  <PubChem CID>
44375675

>  <Formula>
C29H27N5O6S2

>  <Molecular Weight>
605.684000

>  <IUPAC Name>
2-[[4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonyl-benzylamino]acetic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC(=O)O)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC(=O)O)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H27N5O6S2/c35-27(36)20-33(19-21-10-4-1-5-11-21)42(39,40)24-16-17-25(26(18-24)34(37)38)31-32-29(41)30-28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,28,31H,19-20H2,(H,35,36)(H2,30,32,41)

>  <InChI Key>
NZHNZHDVZIVCNG-UHFFFAOYSA-N

