
 CHEMBL1259113

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.4287    1.5355   -1.6426 C   0  0  0  0  0
    1.8820    1.6806   -1.5831 N   0  0  0  0  0
    2.4716    0.7463   -0.6015 C   0  0  0  0  0
    2.5774   -0.7218   -1.0797 C   0  0  0  0  0
    3.2713   -0.8988   -2.3760 N   0  0  0  0  0
    2.6152   -0.0058   -3.3585 C   0  0  0  0  0
    2.4954    1.4732   -2.9105 C   0  0  0  0  0
    4.7393   -0.6773   -2.2931 C   0  0  0  0  0
    5.5381   -0.8809   -3.6070 C   0  0  0  0  0
    5.2019   -2.0592   -4.4916 C   0  0  0  0  0
    5.2069   -1.8082   -5.8878 C   0  0  0  0  0
    4.9099   -2.8012   -6.8178 C   0  0  0  0  0
    4.6201   -4.0793   -6.3750 C   0  0  0  0  0
    4.6325   -4.3488   -5.0061 C   0  0  0  0  0
    4.9242   -3.3572   -4.0418 C   0  0  0  0  0
    4.8181   -3.9692   -2.3759 S   0  0  0  0  0
    5.6028   -2.8616   -1.2370 C   0  0  0  0  0
    5.4450   -1.4714   -1.2020 C   0  0  0  0  0
    5.9774   -0.7481   -0.1063 C   0  0  0  0  0
    6.6504   -1.3765    0.9491 C   0  0  0  0  0
    6.8254   -2.7568    0.8883 C   0  0  0  0  0
    6.3064   -3.4834   -0.1885 C   0  0  0  0  0
    7.1174   -0.5832    2.1428 C   0  0  0  0  0
    8.0263    0.4902    1.7576 N   0  0  0  0  0
    0.0013    2.2755   -2.3288 H   0  0  0  0  0
   -0.0144    1.7350   -0.6602 H   0  0  0  0  0
    0.1043    0.5422   -1.9678 H   0  0  0  0  0
    1.9080    0.7815    0.3390 H   0  0  0  0  0
    3.4720    1.1166   -0.3484 H   0  0  0  0  0
    3.0325   -1.3327   -0.2937 H   0  0  0  0  0
    1.5653   -1.1337   -1.1860 H   0  0  0  0  0
    3.1130   -0.0474   -4.3323 H   0  0  0  0  0
    1.6081   -0.4005   -3.5488 H   0  0  0  0  0
    3.4962    1.9215   -2.8904 H   0  0  0  0  0
    1.9459    2.0395   -3.6723 H   0  0  0  0  0
    4.9017    0.3798   -2.0440 H   0  0  0  0  0
    5.4014    0.0376   -4.1956 H   0  0  0  0  0
    6.6169   -0.9235   -3.4006 H   0  0  0  0  0
    5.4327   -0.8103   -6.2610 H   0  0  0  0  0
    4.9027   -2.5732   -7.8797 H   0  0  0  0  0
    4.3825   -4.8676   -7.0836 H   0  0  0  0  0
    4.3975   -5.3653   -4.6896 H   0  0  0  0  0
    5.8530    0.3344   -0.0612 H   0  0  0  0  0
    7.3390   -3.2875    1.6861 H   0  0  0  0  0
    6.4303   -4.5663   -0.1825 H   0  0  0  0  0
    7.6200   -1.2354    2.8647 H   0  0  0  0  0
    6.2422   -0.1599    2.6487 H   0  0  0  0  0
    8.8416    0.0800    1.3046 H   0  0  0  0  0
    8.3672    0.9523    2.5994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
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 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  1  0  0  0
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 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259113

>  <PubChem CID>
52942381

>  <Formula>
C20H25N3S

>  <Molecular Weight>
339.501000

>  <IUPAC Name>
[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H25N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13-14,21H2,1H3

>  <InChI Key>
JTFHPPAFIYXSHF-UHFFFAOYSA-N

