
 CHEMBL1204006

 62 63  0  0  0  0  0  0  0  0999 V2000
    1.1669   -2.2151    6.0628 C   0  0  0  0  0
    2.0961   -3.2229    5.7921 C   0  0  0  0  0
    2.3451   -3.6083    4.4703 C   0  0  0  0  0
    1.6493   -2.9964    3.4149 C   0  0  0  0  0
    0.7130   -1.9882    3.6935 C   0  0  0  0  0
    0.4792   -1.5971    5.0152 C   0  0  0  0  0
    1.9295   -3.4023    1.9965 C   0  0  0  0  0
    3.1139   -2.7081    1.5291 N   0  0  0  0  0
    4.3534   -3.3193    1.1598 C   0  0  0  0  0
    4.5576   -4.7302    1.4006 S   0  0  0  0  0
    5.4128   -2.4592    0.6891 N   0  0  0  0  0
    6.7340   -2.7777    0.2086 C   0  0  0  0  0
    7.6363   -1.7118    0.0132 C   0  0  0  0  0
    8.9317   -1.9351   -0.4592 C   0  0  0  0  0
    9.3587   -3.2362   -0.7523 C   0  0  0  0  0
    8.4749   -4.3041   -0.5696 C   0  0  0  0  0
    7.1787   -4.0856   -0.1036 C   0  0  0  0  0
   10.7444   -3.4945   -1.2798 C   0  0  0  0  0
   10.9204   -2.8670   -2.6636 C   0  0  0  0  0
   12.2099   -3.2700   -3.2219 N   0  0  0  0  0
   12.3617   -2.8064   -4.6055 C   0  0  0  0  0
   13.6336   -3.4066   -5.2167 C   0  0  0  0  0
   13.5966   -4.9444   -5.2700 C   0  0  0  0  0
   14.8340   -5.3885   -5.6996 O   0  0  0  0  0
   15.8450   -5.8901   -4.9357 C   0  0  0  0  0
   17.1056   -6.0247   -5.5344 C   0  0  0  0  0
   18.1987   -6.4878   -4.7979 C   0  0  0  0  0
   18.0415   -6.8337   -3.4538 C   0  0  0  0  0
   16.7914   -6.7178   -2.8460 C   0  0  0  0  0
   15.6953   -6.2482   -3.5737 C   0  0  0  0  0
   13.8686   -2.8764   -6.4970 O   0  0  0  0  0
    4.3914    1.2388    3.7902 Cl  0  0  0  0  0
    0.9808   -1.9129    7.0851 H   0  0  0  0  0
    2.6265   -3.7036    6.6035 H   0  0  0  0  0
    3.0695   -4.3879    4.2701 H   0  0  0  0  0
    0.1796   -1.4996    2.8886 H   0  0  0  0  0
   -0.2353   -0.8110    5.2258 H   0  0  0  0  0
    1.0848   -3.1201    1.3317 H   0  0  0  0  0
    1.9980   -4.5122    1.9454 H   0  0  0  0  0
    3.0486   -1.6794    1.4625 H   0  0  0  0  0
    5.1897   -1.4512    0.7182 H   0  0  0  0  0
    7.3310   -0.6954    0.2315 H   0  0  0  0  0
    9.6008   -1.0958   -0.5971 H   0  0  0  0  0
    8.7851   -5.3167   -0.8041 H   0  0  0  0  0
    6.5602   -4.9544   -0.0250 H   0  0  0  0  0
   10.9076   -4.5902   -1.3845 H   0  0  0  0  0
   11.5040   -3.1054   -0.5677 H   0  0  0  0  0
   10.8503   -1.7581   -2.6046 H   0  0  0  0  0
   10.1057   -3.2481   -3.3200 H   0  0  0  0  0
   12.9843   -2.8773   -2.6346 H   0  0  0  0  0
   12.4350   -1.6957   -4.6186 H   0  0  0  0  0
   11.4869   -3.1155   -5.2204 H   0  0  0  0  0
   14.4843   -3.1056   -4.5653 H   0  0  0  0  0
   12.8112   -5.2985   -5.9713 H   0  0  0  0  0
   13.3181   -5.3461   -4.2820 H   0  0  0  0  0
   17.2398   -5.7497   -6.5729 H   0  0  0  0  0
   19.1683   -6.5745   -5.2682 H   0  0  0  0  0
   18.8899   -7.1888   -2.8842 H   0  0  0  0  0
   16.6716   -6.9876   -1.8040 H   0  0  0  0  0
   14.7539   -6.1724   -3.0548 H   0  0  0  0  0
   13.0969   -3.1262   -7.0709 H   0  0  0  0  0
    5.2443    0.3734    4.4347 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1204006

>  <PubChem CID>
49861323

>  <Formula>
C25H30ClN3O2S

>  <Molecular Weight>
472.044000

>  <IUPAC Name>
1-benzyl-3-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]thiourea;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)CCNCC(COC3=CC=CC=C3)O.Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)CCNC[C@@H](COC3=CC=CC=C3)O.Cl

>  <InChI Std. ID>
InChI=1S/C25H29N3O2S.ClH/c29-23(19-30-24-9-5-2-6-10-24)18-26-16-15-20-11-13-22(14-12-20)28-25(31)27-17-21-7-3-1-4-8-21;/h1-14,23,26,29H,15-19H2,(H2,27,28,31);1H/t23-;/m0./s1

>  <InChI Key>
ASBNHDIFMTVLGP-BQAIUKQQSA-N

