
 CHEMBL363533

 63 64  0  0  0  0  0  0  0  0999 V2000
    0.2202   -0.1776   -2.2490 C   0  0  0  0  0
    1.6658    0.2907   -2.4365 C   0  0  0  0  0
    1.8353    0.9928   -3.7854 C   0  0  0  0  0
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    1.4112    2.3600   -1.0143 C   0  0  0  0  0
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    0.0730    3.2664    3.1527 C   0  0  0  0  0
   -0.4992    2.0882    3.6427 C   0  0  0  0  0
   -0.0064    1.5067    4.8037 C   0  0  0  0  0
    1.0569    2.1034    5.4788 C   0  0  0  0  0
    1.6159    3.3103    5.0271 C   0  0  0  0  0
    2.6755    3.9096    5.7275 C   0  0  0  0  0
    3.2148    5.1281    5.3111 C   0  0  0  0  0
    2.6863    5.7736    4.2039 C   0  0  0  0  0
    1.6318    5.1914    3.4981 C   0  0  0  0  0
    1.0998    3.9337    3.8646 C   0  0  0  0  0
   -0.8025    1.8798   -0.1226 O   0  0  0  0  0
    3.2744    0.8856   -0.5143 C   0  0  0  0  0
    3.4487    1.5789    0.5001 O   0  0  0  0  0
    4.3224   -0.2405   -0.7843 C   0  0  0  0  0
    4.0368   -1.6174   -0.0723 C   0  0  0  0  0
    4.0121   -1.4065    1.4569 C   0  0  0  0  0
    2.7139   -2.2551   -0.5185 C   0  0  0  0  0
    5.4829   -2.7367   -0.5019 S   0  0  0  0  0
    4.8267   -4.1065    0.2090 N   0  0  0  0  0
    5.2422   -5.1305   -0.3403 O   0  0  0  0  0
    4.7003   -0.3289   -2.2015 N   0  0  0  0  0
    5.6740    0.3724   -2.8512 C   0  0  0  0  0
    5.7851    0.2451   -4.0676 O   0  0  0  0  0
    6.5887    1.2642   -2.0528 C   0  0  0  0  0
    0.0606   -0.5891   -1.2471 H   0  0  0  0  0
   -0.0242   -0.9612   -2.9746 H   0  0  0  0  0
   -0.4950    0.6374   -2.3956 H   0  0  0  0  0
    2.2632   -0.6124   -2.4813 H   0  0  0  0  0
    1.1516    1.8408   -3.8955 H   0  0  0  0  0
    1.6250    0.2976   -4.6055 H   0  0  0  0  0
    2.8552    1.3692   -3.9111 H   0  0  0  0  0
    0.8115    2.6440   -1.8841 H   0  0  0  0  0
    2.1738    3.1410   -0.8962 H   0  0  0  0  0
    0.8921    1.5758    0.9728 H   0  0  0  0  0
    0.0355    4.4066    0.1387 H   0  0  0  0  0
    1.4438    4.0561    1.1381 H   0  0  0  0  0
   -1.3241    1.6201    3.1131 H   0  0  0  0  0
   -0.4454    0.5876    5.1827 H   0  0  0  0  0
    1.4373    1.6271    6.3802 H   0  0  0  0  0
    3.0888    3.4305    6.6110 H   0  0  0  0  0
    4.0410    5.5713    5.8621 H   0  0  0  0  0
    3.0892    6.7318    3.8867 H   0  0  0  0  0
    1.2192    5.7344    2.6518 H   0  0  0  0  0
   -1.3762    2.1072    0.6334 H   0  0  0  0  0
    5.2189    0.1534   -0.2856 H   0  0  0  0  0
    4.9407   -0.9493    1.8179 H   0  0  0  0  0
    3.8635   -2.3432    2.0051 H   0  0  0  0  0
    3.1860   -0.7484    1.7485 H   0  0  0  0  0
    2.7189   -2.5090   -1.5831 H   0  0  0  0  0
    1.8771   -1.5834   -0.3160 H   0  0  0  0  0
    2.4793   -3.1713    0.0343 H   0  0  0  0  0
    4.1764   -0.9221   -2.8305 H   0  0  0  0  0
    7.1245    0.6788   -1.3005 H   0  0  0  0  0
    6.0188    2.0666   -1.5780 H   0  0  0  0  0
    7.3311    1.7126   -2.7200 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
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 11 12  2  0  0  0
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 24 56  1  0  0  0
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 27 28  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 32  1  0  0  0
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 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL363533

>  <PubChem CID>
10344282

>  <Formula>
C23H31N3O5S

>  <Molecular Weight>
461.577000

>  <IUPAC Name>
(2S)-2-acetamido-N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-3-methyl-3-nitrososulfanyl-N-propan-2-ylbutanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)N(CC(COC1=CC=CC2=CC=CC=C21)O)C(=O)C(C(C)(C)SN=O)NC(=O)C

>  <Isomeric SMILES>
CC(C)N(CC(COC1=CC=CC2=CC=CC=C21)O)C(=O)[C@@H](C(C)(C)SN=O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C23H31N3O5S/c1-15(2)26(22(29)21(24-16(3)27)23(4,5)32-25-30)13-18(28)14-31-20-12-8-10-17-9-6-7-11-19(17)20/h6-12,15,18,21,28H,13-14H2,1-5H3,(H,24,27)/t18?,21-/m0/s1

>  <InChI Key>
BXSAYABAOOFXAH-ZYZRXSCRSA-N

