
 CHEMBL3265169

 77 79  0  0  0  0  0  0  0  0999 V2000
    1.2622    2.6160   -3.2861 C   0  0  0  0  0
    2.7433    2.2951   -3.1054 C   0  0  0  0  0
    3.1090    2.0820   -1.6890 N   0  0  0  0  0
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    7.5123    1.6382   -0.0633 C   0  0  0  0  0
    8.0923    1.3902   -1.4678 C   0  0  0  0  0
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    9.4439   -0.0593   -2.8429 C   0  0  0  0  0
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    4.7565    6.5002    1.6032 O   0  0  0  0  0
    4.5544    6.8790    2.9670 C   0  0  0  0  0
    3.4940    7.9756    3.0252 C   0  0  0  0  0
    3.2137    8.4108    4.4406 C   0  0  0  0  0
    3.9617    9.4382    5.0300 C   0  0  0  0  0
    3.7115    9.8109    6.3472 C   0  0  0  0  0
    2.7292    9.1768    7.0982 C   0  0  0  0  0
    1.9823    8.1507    6.5229 C   0  0  0  0  0
    2.2247    7.7679    5.2007 C   0  0  0  0  0
    4.4326   10.7943    6.9017 F   0  0  0  0  0
    1.0682    2.8932   -4.3279 H   0  0  0  0  0
    0.9637    3.4602   -2.6556 H   0  0  0  0  0
    0.6185    1.7645   -3.0490 H   0  0  0  0  0
    3.2898    3.1608   -3.5014 H   0  0  0  0  0
    3.0264    1.4329   -3.7223 H   0  0  0  0  0
    3.3836    0.0019   -1.2556 H   0  0  0  0  0
    1.7864    0.4120   -1.8174 H   0  0  0  0  0
    2.8529    1.0946    0.9537 H   0  0  0  0  0
    1.5948   -0.0557    0.5085 H   0  0  0  0  0
    1.3147    1.6777    0.2964 H   0  0  0  0  0
    4.9100    3.1103   -2.0724 H   0  0  0  0  0
    5.0719    1.3653   -2.0608 H   0  0  0  0  0
    4.9811    1.3520    0.4199 H   0  0  0  0  0
    4.4862    3.0353    0.4505 H   0  0  0  0  0
    7.0628    0.7224    0.3383 H   0  0  0  0  0
    8.3294    1.9097    0.6176 H   0  0  0  0  0
    8.6978    2.2527   -1.7691 H   0  0  0  0  0
    7.2785    1.2971   -2.1934 H   0  0  0  0  0
    8.3428   -0.6301   -1.2194 H   0  0  0  0  0
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    8.6175   -0.1565   -3.5577 H   0  0  0  0  0
    9.7461   -2.1911   -2.5066 H   0  0  0  0  0
   11.1564   -1.2145   -2.1784 H   0  0  0  0  0
   13.5448   -0.8562   -6.2185 H   0  0  0  0  0
   12.6716   -0.4920   -3.9518 H   0  0  0  0  0
   13.1453   -1.7993   -8.2537 H   0  0  0  0  0
   10.0057   -3.4844   -8.2658 H   0  0  0  0  0
    5.0064    4.9134   -0.4717 H   0  0  0  0  0
    6.3425    6.0180   -0.5118 H   0  0  0  0  0
    6.6925    5.8359    1.9273 H   0  0  0  0  0
    5.4266    4.5963    2.0529 H   0  0  0  0  0
    5.4999    7.2415    3.3884 H   0  0  0  0  0
    4.2300    6.0031    3.5417 H   0  0  0  0  0
    2.5689    7.6270    2.5482 H   0  0  0  0  0
    3.8128    8.8360    2.4227 H   0  0  0  0  0
    4.7403    9.9549    4.4762 H   0  0  0  0  0
    2.5536    9.4852    8.1236 H   0  0  0  0  0
    1.2122    7.6477    7.1022 H   0  0  0  0  0
    1.6353    6.9630    4.7651 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3265169

>  <PubChem CID>
16035175

>  <Formula>
C28H39FN4O4S

>  <Molecular Weight>
546.702000

>  <IUPAC Name>
N-[2-(diethylamino)ethyl]-3-[2-(3-fluorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC)CCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC(=CC=C3)F

>  <Isomeric SMILES>
CCN(CC)CCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C28H39FN4O4S/c1-3-32(4-2)16-17-33(25(35)12-19-37-18-11-21-6-5-7-23(29)20-21)15-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26/h5-9,20,30,34H,3-4,10-19H2,1-2H3,(H,31,36)

>  <InChI Key>
ACBPNLRWLXSYMI-UHFFFAOYSA-N

