
 CHEMBL367045

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.2730    0.9189   -1.2524 C   0  0  0  0  0
    0.7820   -0.0383   -0.9306 N   0  0  0  0  0
    0.8132   -1.1631   -1.8907 C   0  0  0  0  0
    1.3492   -0.8202   -3.3000 C   0  0  0  0  0
    2.6667   -0.1575   -3.2239 N   0  0  0  0  0
    2.6899    0.9945   -2.2938 C   0  0  0  0  0
    2.1150    0.6044   -0.9109 C   0  0  0  0  0
    3.7258   -0.4309   -4.1090 C   0  0  0  0  0
    4.0544   -1.6908   -4.4599 C   0  0  0  0  0
    5.1410   -2.1496   -5.2087 N   0  0  0  0  0
    5.1505   -3.3517   -5.9043 C   0  0  0  0  0
    6.3534   -3.4979   -6.5578 C   0  0  0  0  0
    7.1588   -2.4004   -6.1894 C   0  0  0  0  0
    6.4141   -1.6163   -5.3361 C   0  0  0  0  0
    6.9625   -0.2819   -4.3590 S   0  0  0  0  0
    5.7681    0.9201   -4.9056 C   0  0  0  0  0
    6.2752    2.0795   -5.5202 C   0  0  0  0  0
    5.4198    3.0586   -6.0220 C   0  0  0  0  0
    4.0466    2.8857   -5.9219 C   0  0  0  0  0
    3.5365    1.7419   -5.3044 C   0  0  0  0  0
    4.3811    0.7484   -4.7618 C   0  0  0  0  0
   -0.3023    1.7184   -0.5034 H   0  0  0  0  0
   -1.2529    0.4290   -1.2214 H   0  0  0  0  0
   -0.1569    1.3820   -2.2375 H   0  0  0  0  0
   -0.1858   -1.6083   -1.9773 H   0  0  0  0  0
    1.4501   -1.9485   -1.4618 H   0  0  0  0  0
    1.3886   -1.7420   -3.8899 H   0  0  0  0  0
    0.6506   -0.1533   -3.8193 H   0  0  0  0  0
    3.7165    1.3497   -2.1415 H   0  0  0  0  0
    2.1131    1.8229   -2.7209 H   0  0  0  0  0
    2.8131   -0.0966   -0.4341 H   0  0  0  0  0
    2.0953    1.4880   -0.2608 H   0  0  0  0  0
    3.4308   -2.5059   -4.1102 H   0  0  0  0  0
    4.2714   -3.9820   -5.9064 H   0  0  0  0  0
    6.6306   -4.3254   -7.1979 H   0  0  0  0  0
    8.1903   -2.2291   -6.4685 H   0  0  0  0  0
    7.3493    2.2186   -5.6238 H   0  0  0  0  0
    5.8276    3.9448   -6.5011 H   0  0  0  0  0
    3.3694    3.6342   -6.3248 H   0  0  0  0  0
    2.4564    1.6199   -5.2485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 21  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
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 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL367045

>  <PubChem CID>
9796255

>  <Formula>
C17H19N3S

>  <Molecular Weight>
297.420000

>  <IUPAC Name>
6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)C2=CN3C=CC=C3SC4=CC=CC=C42

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CN3C=CC=C3SC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C17H19N3S/c1-18-9-11-19(12-10-18)15-13-20-8-4-7-17(20)21-16-6-3-2-5-14(15)16/h2-8,13H,9-12H2,1H3

>  <InChI Key>
JFLBTRDHDHTNGX-UHFFFAOYSA-N

