
 CHEMBL143944

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6024   -1.6398    0.4417 C   0  0  0  0  0
    1.3966   -2.8946    0.8766 C   0  0  0  0  0
    2.7275   -3.0120    0.2310 N   0  0  0  0  0
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    1.3498   -0.3645    0.4748 N   0  0  0  0  0
    1.6629    0.0326    1.8673 C   0  0  0  0  0
    2.3819    1.3972    2.0102 C   0  0  0  0  0
    2.3757    1.8856    3.4678 C   0  0  0  0  0
    3.1248    0.9436    4.2536 O   0  0  0  0  0
    3.7601    1.4584    5.3482 C   0  0  0  0  0
    3.2897    2.5333    6.1023 C   0  0  0  0  0
    4.0251    3.0024    7.1986 C   0  0  0  0  0
    5.2318    2.3786    7.5445 C   0  0  0  0  0
    5.6918    1.2933    6.7948 C   0  0  0  0  0
    4.9472    0.8263    5.7109 C   0  0  0  0  0
    6.0301    2.8324    8.6008 N   0  0  0  0  0
    5.6791    3.7589    9.5431 C   0  0  0  0  0
    6.5155    4.1166   10.3725 O   0  0  0  0  0
    4.2350    4.1947    9.6421 C   0  0  0  0  0
    3.4424    4.4604    8.0415 S   0  0  0  0  0
    3.7579    1.2923    1.6033 O   0  0  0  0  0
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    4.8485   -4.2709    0.1600 C   0  0  0  0  0
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    2.9373   -5.2911    1.1645 C   0  0  0  0  0
    5.7433   -7.5890    1.3336 F   0  0  0  0  0
    0.2463   -1.7953   -0.5864 H   0  0  0  0  0
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    0.7726   -3.7542    0.6047 H   0  0  0  0  0
    1.5149   -2.8872    1.9672 H   0  0  0  0  0
    3.9735   -1.4802    1.0080 H   0  0  0  0  0
    4.2239   -1.8176   -0.7146 H   0  0  0  0  0
    3.1234    0.3552   -0.4645 H   0  0  0  0  0
    2.2035   -0.7735   -1.3922 H   0  0  0  0  0
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    0.7075    0.1087    2.4027 H   0  0  0  0  0
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    2.8522    2.8745    3.4934 H   0  0  0  0  0
    2.3532    3.0217    5.8455 H   0  0  0  0  0
    6.6266    0.7981    7.0460 H   0  0  0  0  0
    5.3098   -0.0217    5.1354 H   0  0  0  0  0
    6.9741    2.4761    8.6981 H   0  0  0  0  0
    4.1908    5.1348   10.1989 H   0  0  0  0  0
    3.6849    3.4348   10.2025 H   0  0  0  0  0
    4.2166    0.8226    2.3261 H   0  0  0  0  0
    5.3581   -3.4726   -0.3696 H   0  0  0  0  0
    6.6515   -5.4706    0.1351 H   0  0  0  0  0
    3.2336   -7.2933    1.9335 H   0  0  0  0  0
    1.8962   -5.3166    1.4676 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
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  2 33  1  0  0  0
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  3 23  1  0  0  0
  4  5  1  0  0  0
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  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
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  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL143944

>  <PubChem CID>
44361776

>  <Formula>
C21H24FN3O3S

>  <Molecular Weight>
417.499000

>  <IUPAC Name>
7-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC(COC2=CC3=C(C=C2)NC(=O)CS3)O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCN1CC(COC2=CC3=C(C=C2)NC(=O)CS3)O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H24FN3O3S/c22-15-1-3-16(4-2-15)25-9-7-24(8-10-25)12-17(26)13-28-18-5-6-19-20(11-18)29-14-21(27)23-19/h1-6,11,17,26H,7-10,12-14H2,(H,23,27)

>  <InChI Key>
ASDLXXUOHBNMMC-UHFFFAOYSA-N

