
 CHEMBL1259023

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.4116    1.4080   -1.7620 C   0  0  0  0  0
    1.8599    1.6028   -1.7204 N   0  0  0  0  0
    2.4881    0.7174   -0.7206 C   0  0  0  0  0
    2.6593   -0.7554   -1.1653 C   0  0  0  0  0
    3.3586   -0.9343   -2.4581 N   0  0  0  0  0
    2.6551   -0.0968   -3.4577 C   0  0  0  0  0
    2.4692    1.3865   -3.0469 C   0  0  0  0  0
    4.8193   -0.6527   -2.4041 C   0  0  0  0  0
    5.6154   -0.9130   -3.7086 C   0  0  0  0  0
    5.2273   -2.1247   -4.5177 C   0  0  0  0  0
    5.0013   -1.9212   -5.9017 C   0  0  0  0  0
    4.6227   -2.9622   -6.7455 C   0  0  0  0  0
    4.4806   -4.2367   -6.2270 C   0  0  0  0  0
    4.7189   -4.4544   -4.8693 C   0  0  0  0  0
    5.0934   -3.4133   -3.9887 C   0  0  0  0  0
    5.3300   -3.9762   -2.3241 S   0  0  0  0  0
    5.8268   -2.7037   -1.1989 C   0  0  0  0  0
    5.5498   -1.3361   -1.2548 C   0  0  0  0  0
    5.9379   -0.5090   -0.1633 C   0  0  0  0  0
    6.5303   -1.0036    1.0095 C   0  0  0  0  0
    6.8148   -2.3683    1.0329 C   0  0  0  0  0
    6.4789   -3.1933   -0.0490 C   0  0  0  0  0
    6.7844   -0.1276    2.1725 C   0  0  0  0  0
    5.9049    0.9013    2.5293 C   0  0  0  0  0
    6.0578    1.7356    3.5885 N   0  0  0  0  0
    7.1443    1.5374    4.3576 C   0  0  0  0  0
    8.0809    0.5494    4.1135 C   0  0  0  0  0
    7.8977   -0.2846    3.0090 C   0  0  0  0  0
   -0.0465    2.1143   -2.4633 H   0  0  0  0  0
   -0.0289    1.6196   -0.7810 H   0  0  0  0  0
    0.1196    0.3953   -2.0571 H   0  0  0  0  0
    1.9262    0.7492    0.2216 H   0  0  0  0  0
    3.4699    1.1396   -0.4796 H   0  0  0  0  0
    3.1368   -1.3301   -0.3646 H   0  0  0  0  0
    1.6649   -1.2116   -1.2600 H   0  0  0  0  0
    3.1493   -0.1356   -4.4327 H   0  0  0  0  0
    1.6664   -0.5418   -3.6307 H   0  0  0  0  0
    3.4487    1.8810   -3.0490 H   0  0  0  0  0
    1.8877    1.9061   -3.8191 H   0  0  0  0  0
    4.9421    0.4250   -2.2322 H   0  0  0  0  0
    5.4890   -0.0204   -4.3377 H   0  0  0  0  0
    6.6953   -0.9662   -3.5127 H   0  0  0  0  0
    5.1049   -0.9269   -6.3321 H   0  0  0  0  0
    4.4380   -2.7745   -7.7997 H   0  0  0  0  0
    4.1864   -5.0630   -6.8678 H   0  0  0  0  0
    4.6030   -5.4711   -4.4940 H   0  0  0  0  0
    5.7405    0.5613   -0.2314 H   0  0  0  0  0
    7.2648   -2.8305    1.9097 H   0  0  0  0  0
    6.7009   -4.2568    0.0398 H   0  0  0  0  0
    4.9969    1.0894    1.9609 H   0  0  0  0  0
    7.2458    2.2120    5.2029 H   0  0  0  0  0
    8.9376    0.4288    4.7672 H   0  0  0  0  0
    8.6391   -1.0535    2.8081 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
 13 45  1  0  0  0
 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
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259023

>  <PubChem CID>
49781450

>  <Formula>
C24H25N3S

>  <Molecular Weight>
387.545000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H25N3S/c1-26-11-13-27(14-12-26)22-16-19-5-2-3-7-23(19)28-24-9-8-18(15-21(22)24)20-6-4-10-25-17-20/h2-10,15,17,22H,11-14,16H2,1H3

>  <InChI Key>
KHPGADABEDKFQQ-UHFFFAOYSA-N

