
 CHEMBL3664770

 59 64  0  0  0  0  0  0  0  0999 V2000
    1.7703   -0.5041   -1.7256 C   0  0  0  0  0
    3.1111   -0.4353   -1.1875 N   0  0  0  0  0
    3.9625   -1.4943   -1.0490 C   0  0  0  0  0
    5.1751   -1.0330   -0.5771 C   0  0  0  0  0
    6.3118   -1.9790   -0.3015 C   0  0  0  0  0
    6.0764   -2.7515    0.9963 C   0  0  0  0  0
    5.1141   -3.8799    0.5991 C   0  0  0  0  0
    4.9770   -3.7750   -0.9289 C   0  0  0  0  0
    3.7255   -2.9396   -1.3699 C   0  0  0  0  0
    6.2318   -3.0701   -1.3107 N   0  0  0  0  0
    5.0469    0.3657   -0.3782 C   0  0  0  0  0
    5.9311    1.3548    0.0914 C   0  0  0  0  0
    5.4714    2.6690    0.1938 C   0  0  0  0  0
    4.1529    3.0063   -0.1151 C   0  0  0  0  0
    3.2501    2.0418   -0.5801 C   0  0  0  0  0
    3.7314    0.7219   -0.7279 C   0  0  0  0  0
    1.9560    2.3280   -0.9368 O   0  0  0  0  0
    1.3167    3.3568   -0.1758 C   0  0  0  0  0
   -0.1182    3.4916   -0.6280 C   0  0  0  0  0
   -0.5627    4.6763   -1.2350 C   0  0  0  0  0
   -1.8928    4.8144   -1.6339 C   0  0  0  0  0
   -2.7918    3.7696   -1.4335 C   0  0  0  0  0
   -2.3617    2.5861   -0.8352 C   0  0  0  0  0
   -1.0316    2.4465   -0.4335 C   0  0  0  0  0
    6.5657    3.9344    0.8002 S   0  0  0  0  0
    5.7414    4.9794    1.3798 O   0  0  0  0  0
    7.5750    3.2687    1.6063 O   0  0  0  0  0
    7.3797    4.6499   -0.6090 C   0  0  0  0  0
    8.7720    4.5965   -0.7136 C   0  0  0  0  0
    9.4000    5.1872   -1.8106 C   0  0  0  0  0
    8.6403    5.8250   -2.7930 C   0  0  0  0  0
    7.2503    5.8803   -2.6813 C   0  0  0  0  0
    6.6146    5.2970   -1.5853 C   0  0  0  0  0
    1.6176   -1.4660   -2.2205 H   0  0  0  0  0
    1.6414    0.2904   -2.4642 H   0  0  0  0  0
    1.0634   -0.3960   -0.8997 H   0  0  0  0  0
    7.2797   -1.4706   -0.3286 H   0  0  0  0  0
    7.0158   -3.1874    1.3583 H   0  0  0  0  0
    5.6604   -2.1327    1.7988 H   0  0  0  0  0
    4.1519   -3.7872    1.1137 H   0  0  0  0  0
    5.5530   -4.8440    0.8825 H   0  0  0  0  0
    4.9239   -4.7694   -1.3849 H   0  0  0  0  0
    3.5877   -3.0456   -2.4525 H   0  0  0  0  0
    2.8254   -3.3085   -0.8667 H   0  0  0  0  0
    7.0190   -3.6983   -1.1563 H   0  0  0  0  0
    6.9487    1.0918    0.3668 H   0  0  0  0  0
    3.8477    4.0418   -0.0038 H   0  0  0  0  0
    1.8176    4.3180   -0.3329 H   0  0  0  0  0
    1.3365    3.1140    0.8943 H   0  0  0  0  0
    0.1241    5.5038   -1.3991 H   0  0  0  0  0
   -2.2264    5.7379   -2.1001 H   0  0  0  0  0
   -3.8277    3.8780   -1.7437 H   0  0  0  0  0
   -3.0644    1.7716   -0.6797 H   0  0  0  0  0
   -0.7082    1.5194    0.0341 H   0  0  0  0  0
    9.3737    4.1120    0.0521 H   0  0  0  0  0
   10.4836    5.1571   -1.8978 H   0  0  0  0  0
    9.1341    6.2876   -3.6445 H   0  0  0  0  0
    6.6647    6.3862   -3.4453 H   0  0  0  0  0
    5.5338    5.3664   -1.4983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
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 17 18  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3664770

>  <PubChem CID>
58258851

>  <Formula>
C27H26N2O3S

>  <Molecular Weight>
458.576000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C3CCC(C2)N3)C4=CC(=CC(=C41)OCC5=CC=CC=C5)S(=O)(=O)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1C2=C(C3CCC(C2)N3)C4=CC(=CC(=C41)OCC5=CC=CC=C5)S(=O)(=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C27H26N2O3S/c1-29-24-14-19-12-13-23(28-19)26(24)22-15-21(33(30,31)20-10-6-3-7-11-20)16-25(27(22)29)32-17-18-8-4-2-5-9-18/h2-11,15-16,19,23,28H,12-14,17H2,1H3

>  <InChI Key>
AAILAEIISVEDFS-UHFFFAOYSA-N

