
 CHEMBL2147477

 68 70  0  0  0  0  0  0  0  0999 V2000
    3.8102   -0.6781    1.4952 C   0  0  0  0  0
    2.8934   -0.2593    0.3424 C   0  0  0  0  0
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    4.8626   -0.5022    1.2513 H   0  0  0  0  0
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    1.1528   -0.1028    1.6551 H   0  0  0  0  0
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    0.7987   -0.3995   -1.2534 H   0  0  0  0  0
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    1.5727    2.1305    1.0051 H   0  0  0  0  0
    3.3437    4.2855    0.6662 H   0  0  0  0  0
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    5.0300    4.8966   -0.8569 H   0  0  0  0  0
    3.7810    4.6649   -3.0665 H   0  0  0  0  0
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    7.2355    3.7105   -4.0537 H   0  0  0  0  0
    8.4647    7.7396   -4.8072 H   0  0  0  0  0
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    4.6319    6.9972   -3.0076 H   0  0  0  0  0
    1.3895    3.1813   -1.4481 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 36  1  0  0  0
  2 12  1  0  0  0
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  3  4  1  0  0  0
  3 38  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2147477

>  <PubChem CID>
11305934

>  <Formula>
C25H35FN6S

>  <Molecular Weight>
470.655000

>  <IUPAC Name>
2-[3-[(4S)-1-[(2S)-1-(benzylamino)propan-2-yl]-3-[2-(3-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CNCC1=CC=CC=C1)N2CC(N(C2=S)CCC3=CC(=CC=C3)F)CCCN=C(N)N

>  <Isomeric SMILES>
C[C@@H](CNCC1=CC=CC=C1)N2C[C@@H](N(C2=S)CCC3=CC(=CC=C3)F)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1

>  <InChI Key>
DSJVYEAOYVHUJW-CVDCTZTESA-N

