
 CHEMBL1258987

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.7467    2.1473   -2.1469 C   0  0  0  0  0
    2.2045    2.1561   -2.0249 N   0  0  0  0  0
    2.6613    1.2109   -0.9877 C   0  0  0  0  0
    2.6325   -0.2816   -1.3997 C   0  0  0  0  0
    3.3309   -0.5974   -2.6646 N   0  0  0  0  0
    2.8205    0.3320   -3.7005 C   0  0  0  0  0
    2.8506    1.8309   -3.3101 C   0  0  0  0  0
    4.8192   -0.6076   -2.5834 C   0  0  0  0  0
    5.5528   -1.0855   -3.8694 C   0  0  0  0  0
    4.8707   -2.2087   -4.6096 C   0  0  0  0  0
    4.4831   -1.9789   -5.9503 C   0  0  0  0  0
    3.7851   -2.9364   -6.6825 C   0  0  0  0  0
    3.4782   -4.1516   -6.0944 C   0  0  0  0  0
    3.8838   -4.4006   -4.7828 C   0  0  0  0  0
    4.5836   -3.4421   -4.0190 C   0  0  0  0  0
    5.0841   -4.0295   -2.4291 S   0  0  0  0  0
    5.5158   -2.7505   -1.2807 C   0  0  0  0  0
    5.3808   -1.3600   -1.3788 C   0  0  0  0  0
    5.7840   -0.5578   -0.2726 C   0  0  0  0  0
    6.2675   -1.0976    0.9243 C   0  0  0  0  0
    6.4124   -2.4753    1.0038 C   0  0  0  0  0
    6.0475   -3.2786   -0.0808 C   0  0  0  0  0
    6.5847   -0.2527    2.0614 C   0  0  0  0  0
    5.9539    0.9379    2.3646 C   0  0  0  0  0
    6.5138    1.3850    3.5264 N   0  0  0  0  0
    7.4678    0.5704    4.0094 N   0  0  0  0  0
    7.5042   -0.4277    3.1217 C   0  0  0  0  0
    6.1722    2.5869    4.2475 C   0  0  0  0  0
    0.4226    2.8865   -2.8882 H   0  0  0  0  0
    0.2841    2.4393   -1.1974 H   0  0  0  0  0
    0.3403    1.1737   -2.4383 H   0  0  0  0  0
    2.0757    1.3465   -0.0700 H   0  0  0  0  0
    3.6845    1.4931   -0.7190 H   0  0  0  0  0
    2.9889   -0.9019   -0.5709 H   0  0  0  0  0
    1.5844   -0.5872   -1.5205 H   0  0  0  0  0
    3.3502    0.2142   -4.6487 H   0  0  0  0  0
    1.7850    0.0444   -3.9248 H   0  0  0  0  0
    3.8950    2.1631   -3.2548 H   0  0  0  0  0
    2.4044    2.4253   -4.1178 H   0  0  0  0  0
    5.1513    0.4325   -2.4597 H   0  0  0  0  0
    5.6354   -0.2200   -4.5416 H   0  0  0  0  0
    6.5911   -1.3767   -3.6609 H   0  0  0  0  0
    4.7057   -1.0270   -6.4290 H   0  0  0  0  0
    3.4795   -2.7296   -7.7040 H   0  0  0  0  0
    2.9342   -4.9107   -6.6493 H   0  0  0  0  0
    3.6488   -5.3743   -4.3539 H   0  0  0  0  0
    5.7049    0.5249   -0.3549 H   0  0  0  0  0
    6.7818   -2.9532    1.9071 H   0  0  0  0  0
    6.1681   -4.3565    0.0345 H   0  0  0  0  0
    5.1596    1.4844    1.8764 H   0  0  0  0  0
    8.1998   -1.2407    3.2837 H   0  0  0  0  0
    5.3708    3.1114    3.7214 H   0  0  0  0  0
    7.0605    3.2208    4.3013 H   0  0  0  0  0
    5.8379    2.3053    5.2492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
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 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258987

>  <PubChem CID>
49781236

>  <Formula>
C23H26N4S

>  <Molecular Weight>
390.549000

>  <IUPAC Name>
1-methyl-4-[3-(1-methylpyrazol-4-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C5=CN(N=C5)C

>  <Isomeric SMILES>
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C5=CN(N=C5)C

>  <InChI Std. ID>
InChI=1S/C23H26N4S/c1-25-9-11-27(12-10-25)21-14-18-5-3-4-6-22(18)28-23-8-7-17(13-20(21)23)19-15-24-26(2)16-19/h3-8,13,15-16,21H,9-12,14H2,1-2H3

>  <InChI Key>
MKRIRFBTLSNVCR-UHFFFAOYSA-N

